MiMeDB: Showing metabocard for PC(18:0/18:1(9Z)) (MMDBc0033279)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:42:12 UTC

Update Date

2024-04-30 20:04:15 UTC

Metabolite ID

MMDBc0033279

Metabolite Identification

Common Name

PC(18:0/18:1(9Z))

Description

PC(18:0/18:1(9Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(18:0/18:1(9Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of oleic acid at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

PC(18:0/18:1(9Z))
  Mrv1652303192020102D          

 55 54  0  0  0  0            999 V2000
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6534    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3675    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0816    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7957    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5098    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2240    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9381    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6522    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0475   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4758   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1899   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6181   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3322   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0464   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7605   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  1  0  0  0
  6  1  1  0  0  0  0
  2  8  1  0  0  0  0
  7 10  1  6  0  0  0
  1 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11  3  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END

HMDB0008038
     RDKit          3D
PC(18:0/18:1(9Z))
140139  0  0  0  0  0  0  0  0999 V2000
    4.7100    0.0876    5.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    0.2344    5.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -1.1282    5.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -2.0114    6.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -3.3785    6.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -4.3353    5.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637   -4.4131    5.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -5.4401    4.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -5.5622    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -5.4725    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -5.2074    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -4.0261    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -4.4244   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -3.3805   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.0984   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -1.1997   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.1345   -2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    1.0111   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    0.5280   -4.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    2.3382   -3.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.2967   -3.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8899    4.2565   -4.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    5.1057   -5.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    6.1605   -4.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    6.6128   -3.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    6.8629   -5.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    6.4210   -4.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    4.9117   -5.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    4.4151   -4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    2.9143   -4.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    2.3852   -3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    0.8777   -3.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    0.2797   -2.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454   -1.2128   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9748   -1.8184   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0422   -3.3183   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0452   -3.8862   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1066   -5.3840   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454   -5.9789   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1100   -7.4686   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9203   -8.1885    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3498   -7.8192    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    3.9180   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    4.5054   -1.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    5.0337   -0.3114 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3127    6.5318   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    4.5140    0.0189 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2640    4.3286    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    4.0373    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    3.4030    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    3.0523    0.7484 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4004    4.0807    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    1.9479   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    2.5247    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.0544    6.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -0.8857    4.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    0.9150    4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.6967    6.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    0.8679    4.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -0.9104    5.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778   -1.5127    4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279   -2.0466    6.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -1.4808    7.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -3.4058    7.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -3.8518    7.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -3.9456    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950   -5.3117    5.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -3.3863    4.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -4.6081    6.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -5.5299    4.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -6.4517    4.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -5.7611    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -5.5992    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -4.8537    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -6.1280    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -3.2034    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.7223    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -5.3080   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -4.8013   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -3.8509   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.1774   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -2.1719   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -1.5591   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.6975   -3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -1.0562   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.0155   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    0.5763   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    2.6959   -4.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    3.7130   -5.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8666   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    7.9414   -5.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    6.5962   -6.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    6.8724   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    6.7510   -3.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    4.6836   -6.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519    4.3778   -4.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    4.7407   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990    4.8328   -4.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    2.6185   -5.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    2.4076   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    2.8335   -3.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    2.6225   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.7208   -4.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    0.3874   -3.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    0.7168   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9257   -1.6316   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -1.4057   -4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -1.5779   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9486   -1.3641   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3755   -3.5395   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -3.7605   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0506   -3.5001   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081   -3.5626   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5005   -5.6351   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841   -5.7846   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0769   -5.5885   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8581   -5.6346    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0661   -7.8731   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4928   -7.7637   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8555   -9.2915    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4581   -8.1917    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0012   -8.7370    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5792   -7.2360    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6546   -7.1832   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    4.4669   -2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9277    5.0740    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    3.5581   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    2.4653    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    4.0502    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195    3.5429   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    4.6796   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6128    1.3704    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    2.3231   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    1.2436   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    3.2888    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214    1.8644    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    1.8914    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 41 42  1  0
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 30100  1  0
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 35110  1  0
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 52134  1  0
 53135  1  0
 53136  1  0
 53137  1  0
 54138  1  0
 54139  1  0
 54140  1  0
M  CHG  2  47  -1  51   1
M  END

PC(18:0/18:1(9Z))
  Mrv1652303192020102D          

 55 54  0  0  0  0            999 V2000
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6534    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3675    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5098    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2225   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0475   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1899   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0464   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7605   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  1  0  0  0
  6  1  1  0  0  0  0
  2  8  1  0  0  0  0
  7 10  1  6  0  0  0
  1 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11  3  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
MMDBc0033279

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1

> <INCHI_KEY>
ATHVAWFAEPLPPQ-VRDBWYNSSA-N

> <FORMULA>
C44H86NO8P

> <MOLECULAR_WEIGHT>
788.1293

> <EXACT_MASS>
787.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.78683726553342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
9.53014938252825

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
235.38570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0008038
     RDKit          3D
PC(18:0/18:1(9Z))
140139  0  0  0  0  0  0  0  0999 V2000
    4.7100    0.0876    5.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    0.2344    5.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -1.1282    5.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -2.0114    6.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -3.3785    6.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -4.3353    5.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637   -4.4131    5.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -5.4401    4.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -5.5622    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -5.4725    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -5.2074    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -4.0261    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -4.4244   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -3.3805   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.0984   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -1.1997   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.1345   -2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    1.0111   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    0.5280   -4.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    2.3382   -3.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.2967   -3.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8899    4.2565   -4.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    5.1057   -5.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    6.1605   -4.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  47  -1  51   1
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(18:0/18:1(9Z))                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
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HETATM   10  O   UNK     0      -5.217  -0.664   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.878   1.441   0.000  0.00  0.00           N+1
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HETATM   45  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.215  -1.434   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.755  -1.434   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -20.088  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -21.421  -1.434   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -22.754  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -24.087  -1.434   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -25.420  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -26.754  -1.434   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -28.087  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -29.420  -1.434   0.000  0.00  0.00           C+0
CONECT    1    6   18                                                       
CONECT    2    3    8                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7    1                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7    2                                                       
CONECT    9    7                                                            
CONECT   10    7   37                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   10   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

COMPND    HMDB0008038
HETATM    1  C1  UNL     1       4.710   0.088   5.200  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.169   0.234   5.517  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.866  -1.128   5.499  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.242  -2.011   6.519  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.744  -3.379   6.678  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.614  -4.335   5.519  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.164  -4.413   5.163  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.754  -5.440   4.198  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.288  -5.562   2.879  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.613  -5.473   1.751  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.168  -5.207   1.753  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.794  -4.026   0.842  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.030  -4.424  -0.616  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.617  -3.381  -1.584  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.350  -2.098  -1.636  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.561  -1.200  -2.605  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.251   0.134  -2.763  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.276   1.011  -3.538  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.573   0.528  -4.420  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.182   2.338  -3.216  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.270   3.297  -3.795  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.890   4.257  -4.735  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.917   5.106  -5.262  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.252   6.160  -4.804  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.527   6.613  -3.657  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.843   6.863  -5.579  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.167   6.421  -4.907  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.282   4.912  -5.038  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.477   4.415  -4.291  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.609   2.914  -4.419  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.756   2.385  -3.574  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.820   0.878  -3.744  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.888   0.280  -2.863  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.945  -1.213  -3.007  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.975  -1.818  -2.073  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.042  -3.318  -2.200  1.00  0.00           C  
HETATM   37  C33 UNL     1      -8.045  -3.886  -1.203  1.00  0.00           C  
HETATM   38  C34 UNL     1      -8.107  -5.384  -1.330  1.00  0.00           C  
HETATM   39  C35 UNL     1      -9.045  -5.979  -0.306  1.00  0.00           C  
HETATM   40  C36 UNL     1      -9.110  -7.469  -0.445  1.00  0.00           C  
HETATM   41  C37 UNL     1      -9.920  -8.188   0.579  1.00  0.00           C  
HETATM   42  C38 UNL     1     -11.350  -7.819   0.686  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.687   3.918  -2.528  1.00  0.00           C  
HETATM   44  O5  UNL     1       1.713   4.505  -1.812  1.00  0.00           O  
HETATM   45  P1  UNL     1       1.237   5.034  -0.311  1.00  0.00           P  
HETATM   46  O6  UNL     1       1.313   6.532  -0.223  1.00  0.00           O  
HETATM   47  O7  UNL     1      -0.325   4.514   0.019  1.00  0.00           O1-
HETATM   48  O8  UNL     1       2.264   4.329   0.896  1.00  0.00           O  
HETATM   49  C40 UNL     1       3.506   4.037   0.277  1.00  0.00           C  
HETATM   50  C41 UNL     1       4.410   3.403   1.258  1.00  0.00           C  
HETATM   51  N1  UNL     1       5.718   3.052   0.748  1.00  0.00           N1+
HETATM   52  C42 UNL     1       6.400   4.081   0.038  1.00  0.00           C  
HETATM   53  C43 UNL     1       5.511   1.948  -0.211  1.00  0.00           C  
HETATM   54  C44 UNL     1       6.586   2.525   1.785  1.00  0.00           C  
HETATM   55  H1  UNL     1       4.133   0.054   6.150  1.00  0.00           H  
HETATM   56  H2  UNL     1       4.538  -0.886   4.689  1.00  0.00           H  
HETATM   57  H3  UNL     1       4.296   0.915   4.571  1.00  0.00           H  
HETATM   58  H4  UNL     1       6.300   0.697   6.519  1.00  0.00           H  
HETATM   59  H5  UNL     1       6.658   0.868   4.781  1.00  0.00           H  
HETATM   60  H6  UNL     1       7.913  -0.910   5.819  1.00  0.00           H  
HETATM   61  H7  UNL     1       6.778  -1.513   4.474  1.00  0.00           H  
HETATM   62  H8  UNL     1       5.128  -2.047   6.356  1.00  0.00           H  
HETATM   63  H9  UNL     1       6.316  -1.481   7.532  1.00  0.00           H  
HETATM   64  H10 UNL     1       7.789  -3.406   7.101  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.146  -3.852   7.527  1.00  0.00           H  
HETATM   66  H12 UNL     1       7.253  -3.946   4.693  1.00  0.00           H  
HETATM   67  H13 UNL     1       6.995  -5.312   5.889  1.00  0.00           H  
HETATM   68  H14 UNL     1       4.809  -3.386   4.870  1.00  0.00           H  
HETATM   69  H15 UNL     1       4.618  -4.608   6.140  1.00  0.00           H  
HETATM   70  H16 UNL     1       3.624  -5.530   4.258  1.00  0.00           H  
HETATM   71  H17 UNL     1       5.004  -6.452   4.772  1.00  0.00           H  
HETATM   72  H18 UNL     1       6.376  -5.761   2.734  1.00  0.00           H  
HETATM   73  H19 UNL     1       5.118  -5.599   0.768  1.00  0.00           H  
HETATM   74  H20 UNL     1       2.806  -4.854   2.765  1.00  0.00           H  
HETATM   75  H21 UNL     1       2.610  -6.128   1.434  1.00  0.00           H  
HETATM   76  H22 UNL     1       3.511  -3.203   1.065  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.748  -3.722   0.986  1.00  0.00           H  
HETATM   78  H24 UNL     1       2.359  -5.308  -0.776  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.054  -4.801  -0.762  1.00  0.00           H  
HETATM   80  H26 UNL     1       2.688  -3.851  -2.609  1.00  0.00           H  
HETATM   81  H27 UNL     1       1.513  -3.177  -1.423  1.00  0.00           H  
HETATM   82  H28 UNL     1       4.374  -2.172  -2.050  1.00  0.00           H  
HETATM   83  H29 UNL     1       3.384  -1.559  -0.652  1.00  0.00           H  
HETATM   84  H30 UNL     1       2.443  -1.698  -3.574  1.00  0.00           H  
HETATM   85  H31 UNL     1       1.532  -1.056  -2.153  1.00  0.00           H  
HETATM   86  H32 UNL     1       4.140   0.015  -3.413  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.520   0.576  -1.810  1.00  0.00           H  
HETATM   88  H34 UNL     1       0.549   2.696  -4.362  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.389   3.713  -5.571  1.00  0.00           H  
HETATM   90  H36 UNL     1       2.657   4.867  -4.201  1.00  0.00           H  
HETATM   91  H37 UNL     1      -0.762   7.941  -5.433  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.852   6.596  -6.620  1.00  0.00           H  
HETATM   93  H39 UNL     1      -2.991   6.872  -5.473  1.00  0.00           H  
HETATM   94  H40 UNL     1      -2.162   6.751  -3.866  1.00  0.00           H  
HETATM   95  H41 UNL     1      -2.474   4.684  -6.125  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.352   4.378  -4.794  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.500   4.741  -3.235  1.00  0.00           H  
HETATM   98  H44 UNL     1      -4.399   4.833  -4.789  1.00  0.00           H  
HETATM   99  H45 UNL     1      -3.835   2.618  -5.466  1.00  0.00           H  
HETATM  100  H46 UNL     1      -2.679   2.408  -4.125  1.00  0.00           H  
HETATM  101  H47 UNL     1      -5.678   2.833  -3.982  1.00  0.00           H  
HETATM  102  H48 UNL     1      -4.611   2.622  -2.498  1.00  0.00           H  
HETATM  103  H49 UNL     1      -5.155   0.721  -4.814  1.00  0.00           H  
HETATM  104  H50 UNL     1      -3.848   0.387  -3.671  1.00  0.00           H  
HETATM  105  H51 UNL     1      -6.883   0.717  -3.163  1.00  0.00           H  
HETATM  106  H52 UNL     1      -5.692   0.578  -1.824  1.00  0.00           H  
HETATM  107  H53 UNL     1      -4.926  -1.632  -2.882  1.00  0.00           H  
HETATM  108  H54 UNL     1      -6.253  -1.406  -4.078  1.00  0.00           H  
HETATM  109  H55 UNL     1      -6.620  -1.578  -1.047  1.00  0.00           H  
HETATM  110  H56 UNL     1      -7.949  -1.364  -2.320  1.00  0.00           H  
HETATM  111  H57 UNL     1      -7.376  -3.539  -3.234  1.00  0.00           H  
HETATM  112  H58 UNL     1      -6.053  -3.760  -2.048  1.00  0.00           H  
HETATM  113  H59 UNL     1      -9.051  -3.500  -1.460  1.00  0.00           H  
HETATM  114  H60 UNL     1      -7.808  -3.563  -0.170  1.00  0.00           H  
HETATM  115  H61 UNL     1      -8.501  -5.635  -2.351  1.00  0.00           H  
HETATM  116  H62 UNL     1      -7.084  -5.785  -1.294  1.00  0.00           H  
HETATM  117  H63 UNL     1     -10.077  -5.588  -0.600  1.00  0.00           H  
HETATM  118  H64 UNL     1      -8.858  -5.635   0.713  1.00  0.00           H  
HETATM  119  H65 UNL     1      -8.066  -7.873  -0.376  1.00  0.00           H  
HETATM  120  H66 UNL     1      -9.493  -7.764  -1.443  1.00  0.00           H  
HETATM  121  H67 UNL     1      -9.855  -9.291   0.264  1.00  0.00           H  
HETATM  122  H68 UNL     1      -9.458  -8.192   1.587  1.00  0.00           H  
HETATM  123  H69 UNL     1     -12.001  -8.737   0.757  1.00  0.00           H  
HETATM  124  H70 UNL     1     -11.579  -7.236   1.598  1.00  0.00           H  
HETATM  125  H71 UNL     1     -11.655  -7.183  -0.163  1.00  0.00           H  
HETATM  126  H72 UNL     1      -0.219   4.467  -2.676  1.00  0.00           H  
HETATM  127  H73 UNL     1       0.352   2.996  -1.919  1.00  0.00           H  
HETATM  128  H74 UNL     1       3.928   5.074   0.068  1.00  0.00           H  
HETATM  129  H75 UNL     1       3.379   3.558  -0.694  1.00  0.00           H  
HETATM  130  H76 UNL     1       3.939   2.465   1.677  1.00  0.00           H  
HETATM  131  H77 UNL     1       4.586   4.050   2.138  1.00  0.00           H  
HETATM  132  H78 UNL     1       7.120   3.543  -0.655  1.00  0.00           H  
HETATM  133  H79 UNL     1       5.779   4.680  -0.656  1.00  0.00           H  
HETATM  134  H80 UNL     1       7.071   4.678   0.688  1.00  0.00           H  
HETATM  135  H81 UNL     1       4.613   1.370   0.156  1.00  0.00           H  
HETATM  136  H82 UNL     1       5.223   2.323  -1.214  1.00  0.00           H  
HETATM  137  H83 UNL     1       6.342   1.244  -0.238  1.00  0.00           H  
HETATM  138  H84 UNL     1       7.208   3.289   2.274  1.00  0.00           H  
HETATM  139  H85 UNL     1       7.321   1.864   1.248  1.00  0.00           H  
HETATM  140  H86 UNL     1       6.048   1.891   2.503  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   10   72
CONECT   10   11   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   43   88
CONECT   22   23   89   90
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39  115  116
CONECT   39   40  117  118
CONECT   40   41  119  120
CONECT   41   42  121  122
CONECT   42  123  124  125
CONECT   43   44  126  127
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   48   49
CONECT   49   50  128  129
CONECT   50   51  130  131
CONECT   51   52   53   54
CONECT   52  132  133  134
CONECT   53  135  136  137
CONECT   54  138  139  140
END

HMDB0008038
     RDKit          3D
PC(18:0/18:1(9Z))
140139  0  0  0  0  0  0  0  0999 V2000
    4.7100    0.0876    5.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    0.2344    5.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -1.1282    5.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -2.0114    6.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -3.3785    6.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -4.3353    5.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637   -4.4131    5.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -5.4401    4.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -5.5622    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -5.4725    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -5.2074    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -4.0261    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -4.4244   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -3.3805   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.0984   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -1.1997   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.1345   -2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    1.0111   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    0.5280   -4.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    2.3382   -3.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.2967   -3.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8899    4.2565   -4.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    5.1057   -5.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    6.1605   -4.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    6.6128   -3.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    6.8629   -5.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    6.4210   -4.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    4.9117   -5.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    4.4151   -4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    2.9143   -4.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    2.3852   -3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    0.8777   -3.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    0.2797   -2.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454   -1.2128   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9748   -1.8184   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0422   -3.3183   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0452   -3.8862   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1066   -5.3840   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454   -5.9789   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1100   -7.4686   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9203   -8.1885    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3498   -7.8192    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    3.9180   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    4.5054   -1.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    5.0337   -0.3114 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3127    6.5318   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    4.5140    0.0189 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2640    4.3286    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    4.0373    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    3.4030    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    3.0523    0.7484 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4004    4.0807    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    1.9479   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    2.5247    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.0544    6.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -0.8857    4.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    0.9150    4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.6967    6.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    0.8679    4.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -0.9104    5.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778   -1.5127    4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279   -2.0466    6.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -1.4808    7.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -3.4058    7.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -3.8518    7.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -3.9456    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950   -5.3117    5.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -3.3863    4.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -4.6081    6.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -5.5299    4.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -6.4517    4.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -5.7611    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -5.5992    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -4.8537    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -6.1280    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -3.2034    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.7223    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -5.3080   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -4.8013   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -3.8509   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.1774   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -2.1719   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -1.5591   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.6975   -3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -1.0562   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.0155   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    0.5763   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    2.6959   -4.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    3.7130   -5.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    4.8666   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    7.9414   -5.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    6.5962   -6.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    6.8724   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    6.7510   -3.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    4.6836   -6.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519    4.3778   -4.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    4.7407   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990    4.8328   -4.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    2.6185   -5.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    2.4076   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    2.8335   -3.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8484    0.3874   -3.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9257   -1.6316   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -1.4057   -4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -1.5779   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9486   -1.3641   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3755   -3.5395   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -3.7605   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0506   -3.5001   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081   -3.5626   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5005   -5.6351   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841   -5.7846   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0769   -5.5885   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8581   -5.6346    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0661   -7.8731   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4928   -7.7637   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8555   -9.2915    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4581   -8.1917    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0012   -8.7370    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5792   -7.2360    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6546   -7.1832   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    4.4669   -2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    2.9963   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    5.0740    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    3.5581   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2234    2.3231   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    1.2436   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3214    1.8644    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    1.8914    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 51 52  1  0
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  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
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  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
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  7 69  1  0
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 31101  1  0
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 34108  1  0
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 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
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 39118  1  0
 40119  1  0
 40120  1  0
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 42123  1  0
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 49128  1  0
 49129  1  0
 50130  1  0
 50131  1  0
 52132  1  0
 52133  1  0
 52134  1  0
 53135  1  0
 53136  1  0
 53137  1  0
 54138  1  0
 54139  1  0
 54140  1  0
M  CHG  2  47  -1  51   1
M  END

Synonyms

Value	Source
(2R)-3-(Octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	ChEBI
1-18:0-2-18:1-Phosphatidylcholine	ChEBI
1-Octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	ChEBI
1-Octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	ChEBI
1-Stearoyl-2-oleoyl-GPC	ChEBI
1-Stearoyl-2-oleoyl-GPC (18:0/18:1)	ChEBI
1-Steroyl-2-oleoylphosphatidylcholine	ChEBI
18:0-18:1-PC	ChEBI
GPC(18:0/18:1)	ChEBI
GPCho 18:0/18:1(9Z)	ChEBI
L-alpha-1-Stearoyl-2-oleoyl lecithin	ChEBI
PC 18:0/18:1(9Z)	ChEBI
PC(18:0/18:1n9)	ChEBI
PC(18:0/18:1omega9)	ChEBI
PC(18:0/18:1W9)	ChEBI
Phosphatidylcholine(18:0/18:1(9Z))	ChEBI
Phosphatidylcholine(18:0/18:1)	ChEBI
Phosphatidylcholine(18:0/18:1n9)	ChEBI
Phosphatidylcholine(18:0/18:1omega9)	ChEBI
Phosphatidylcholine(18:0/18:1W9)	ChEBI
Phosphatidylcholine(36:1)	ChEBI
SOPC	ChEBI
(2R)-3-(Octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphoric acid	Generator
L-a-1-Stearoyl-2-oleoyl lecithin	Generator
L-Α-1-stearoyl-2-oleoyl lecithin	Generator
GPCho(36:1)	Lipid Annotator, HMDB
PC(36:1)	Lipid Annotator, HMDB
1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine	Lipid Annotator, MeSH, HMDB
PC(18:0/18:1)	Lipid Annotator, HMDB
Lecithin	Lipid Annotator, HMDB
PC(18:0/18:1(9Z))	Lipid Annotator
GPCho(18:0/18:1)	Lipid Annotator, HMDB
1-Stearoyl-2-oleoyl-sn-glycero-3-phosphocholine, (e)-isomer	MeSH, HMDB
1-Stearoyl-2-oleoyl-sn-glycero-3-phosphocholine, (S-(Z))-isomer	MeSH, HMDB
1-Stearoyl-2-oleoyl lecithin	MeSH, HMDB
1-Stearoyl-2-oleoyl-sn-glycero-3-phosphocholine, (R-(Z))-isomer	MeSH, HMDB
1-SOPC	MeSH, HMDB
1-Stearoyl-2-oleoyl-sn-3-glycerophosphocholine	MeSH, HMDB
1-Stearoyl-2-oleoyl glycerylphosphorylcholine	HMDB
1-Stearoyl-2-oleoyl-sn-glycero-phosphatidylcholine	HMDB
1-Stearoyl-2-oleoyllecithin	HMDB
1-Stearoyl-2-oleoylphosphatidylcholine	HMDB
1-Stearyl-2-oleoyl-3-sn-glycerophosphatidylcholine	HMDB
GPC(18:0/18:1(9Z))	HMDB
GPC(18:0/18:1n9)	HMDB
GPC(18:0/18:1w9)	HMDB
GPC(36:1)	HMDB
GPCho(18:0/18:1(9Z))	HMDB
GPCho(18:0/18:1n9)	HMDB
GPCho(18:0/18:1w9)	HMDB
L-alpha-1-Stearoyl-2-oleoylphosphatidylcholine	HMDB
L-α-1-Stearoyl-2-oleoylphosphatidylcholine	HMDB

Molecular Formula

C₄₄H₈₆NO₈P

Average Mass

788.1293

Monoisotopic Mass

787.609105245

IUPAC Name

trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)azanium

Traditional Name

trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)azanium

CAS Registry Number

8002-43-5

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1

InChI Key

ATHVAWFAEPLPPQ-VRDBWYNSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine (CHEBI:75034 )
Diacylglycerophosphocholines (LMGP01010761 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	5.89	ALOGPS
logP	9.53	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	235.39 m³·mol⁻¹	ChemAxon
Polarizability	97.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-b859f2c3b3c1a8178429	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0600000900-740e271e86363b8b605a	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900041300-22e6346bd3881ccf6ad0	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-5649a580e0942e999145	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000190-fad619901ff8ea0e25d7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-0900369110-8d8283d716b8945882e5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000090-c7d2a706ee4c08cac004	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0030000090-9becebc4c350016d45de	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-0090000040-58b0dfd010ce87ff0a8f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-11c57723ac725e930e50	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-0071010900-5a423108e9ed5868292a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2092200000-f53135f214f9fe93df45	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-575f764ae3b8a734c007	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0600000900-1e34e2e526af2e3adeda	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0089-1900041300-20b479e3bfdf095f4186	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-973b6e2c5af7633f95b6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-7a868a8ad9eb6f9e7bbd	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0200498400-d8a93635e28c18a04dd4	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Feces
Placenta
Saliva
Urine

Tissue Locations

All Tissues
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191730	Acyl-protein thioesterase 1	Enzyme	O75608	Homo sapiens
MMDBp0191731	Group XV phospholipase A2	Unknown	Q8NCC3	Homo sapiens
MMDBp0191732	Calcium-dependent phospholipase A2	Unknown	P39877	Homo sapiens
MMDBp0191733	Group IIF secretory phospholipase A2	Unknown	Q9BZM2	Homo sapiens
MMDBp0191734	Cytosolic phospholipase A2	Unknown	P47712	Homo sapiens
MMDBp0191735	Phospholipase A2	Unknown	P04054	Homo sapiens
MMDBp0191736	Group XIIB secretory phospholipase A2-like protein	Unknown	Q9BX93	Homo sapiens
MMDBp0191737	Group 10 secretory phospholipase A2	Unknown	O15496	Homo sapiens
MMDBp0191739	Group IIE secretory phospholipase A2	Unknown	Q9NZK7	Homo sapiens
MMDBp0191740	Acyl-protein thioesterase 2	Enzyme	O95372	Homo sapiens
MMDBp0191741	Group XIIA secretory phospholipase A2	Unknown	Q9BZM1	Homo sapiens
MMDBp0191742	85/88 kDa calcium-independent phospholipase A2	Unknown	O60733	Homo sapiens
MMDBp0191743	Phosphatidylcholine-sterol acyltransferase	Enzyme	P04180	Homo sapiens
MMDBp0191744	Eosinophil lysophospholipase	Enzyme	Q05315	Homo sapiens
MMDBp0191745	Phospholipase A2, membrane associated	Unknown	P14555	Homo sapiens
MMDBp0191746	Group IID secretory phospholipase A2	Unknown	Q9UNK4	Homo sapiens
MMDBp0191753	Phospholipase D2	Enzyme	O14939	Homo sapiens
MMDBp0191754	Phosphatidylethanolamine N-methyltransferase	Unknown	Q9UBM1	Homo sapiens
MMDBp0191755	Phospholipase D1	Unknown	Q13393	Homo sapiens
MMDBp0192178	Cytosolic phospholipase A2 gamma	Unknown	Q9UP65	Homo sapiens
MMDBp0192181	Group 3 secretory phospholipase A2	Unknown	Q9NZ20	Homo sapiens
MMDBp0192187	D-beta-hydroxybutyrate dehydrogenase, mitochondrial	Unknown	Q02338	Homo sapiens
MMDBp0192368	Choline-phosphate cytidylyltransferase B	Enzyme	Q9Y5K3	Homo sapiens
MMDBp0192379	Choline-phosphate cytidylyltransferase A	Enzyme	P49585	Homo sapiens
MMDBp0192391	Phosphatidylcholine:ceramide cholinephosphotransferase 2	Enzyme	Q8NHU3	Homo sapiens
MMDBp0192395	Phosphatidylcholine:ceramide cholinephosphotransferase 1	Enzyme	Q86VZ5	Homo sapiens
MMDBp0192398	Choline kinase alpha	Enzyme	P35790	Homo sapiens
MMDBp0192735	Probable phospholipid-transporting ATPase IG	Unknown	Q8NB49	Homo sapiens
MMDBp0192736	Probable phospholipid-transporting ATPase IH	Unknown	P98196	Homo sapiens
MMDBp0192769	Probable phospholipid-transporting ATPase VA	Unknown	O60312	Homo sapiens
MMDBp0192790	Probable phospholipid-transporting ATPase IC	Unknown	O43520	Homo sapiens
MMDBp0192817	Probable phospholipid-transporting ATPase IIA	Unknown	O75110	Homo sapiens
MMDBp0192834	Probable phospholipid-transporting ATPase VD	Unknown	Q9P241	Homo sapiens
MMDBp0192842	Probable phospholipid-transporting ATPase IB	Unknown	Q9NTI2	Homo sapiens
MMDBp0192939	Probable phospholipid-transporting ATPase IA	Unknown	Q9Y2Q0	Homo sapiens
MMDBp0193026	Probable phospholipid-transporting ATPase IM	Unknown	Q8TF62	Homo sapiens
MMDBp0193046	Probable phospholipid-transporting ATPase IF	Unknown	Q9Y2G3	Homo sapiens
MMDBp0193050	Probable phospholipid-transporting ATPase IK	Unknown	O60423	Homo sapiens
MMDBp0193193	Phosphatidylinositol transfer protein beta isoform	Unknown	P48739	Homo sapiens
MMDBp0193318	Multidrug resistance protein 3	Transporter	P21439	Homo sapiens
MMDBp0193325	Lecithin retinol acyltransferase	Enzyme	O95237	Homo sapiens
MMDBp0193358	Phospholipid scramblase 1	Unknown	O15162	Homo sapiens
MMDBp0193448	Phosphatidylserine synthase 1	Enzyme	P48651	Homo sapiens
MMDBp0193566	Phosphatidylinositol transfer protein alpha isoform	Unknown	Q00169	Homo sapiens
MMDBp0193576	Phospholipid transfer protein	Unknown	P55058	Homo sapiens
MMDBp0193702	Cholinephosphotransferase 1	Unknown	Q8WUD6	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193913	Choline/ethanolaminephosphotransferase 1	Unknown	Q9Y6K0	Homo sapiens
MMDBp0193977	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3	Unknown	Q8N3E9	Homo sapiens
MMDBp0194083	Lysophospholipid acyltransferase 5	Enzyme	Q6P1A2	Homo sapiens
MMDBp0194084	Putative inactive group IIC secretory phospholipase A2	Unknown	Q5R387	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194086	Lysophosphatidylcholine acyltransferase 2	Enzyme	Q7L5N7	Homo sapiens
MMDBp0194087	Phospholipase D3	Enzyme	Q8IV08	Homo sapiens
MMDBp0194088	Phospholipase D4	Enzyme	Q96BZ4	Homo sapiens
MMDBp0194089	Phosphatidylcholine transfer protein	Unknown	Q9UKL6	Homo sapiens
MMDBp0194090	Phospholipid scramblase 2	Unknown	Q9NRY7	Homo sapiens
MMDBp0194091	Phospholipid scramblase 3	Unknown	Q9NRY6	Homo sapiens
MMDBp0194092	Phospholipid scramblase 4	Unknown	Q9NRQ2	Homo sapiens
MMDBp0194093	Phospholipid scramblase family member 5	Unknown	A0PG75	Homo sapiens
MMDBp0194094	Probable phospholipid-transporting ATPase VB	Unknown	O94823	Homo sapiens
MMDBp0194095	Probable phospholipid-transporting ATPase ID	Unknown	P98198	Homo sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo sapiens
MMDBp0194100	Phosphatidylethanolamine-binding protein 1	Enzyme	P30086	Homo sapiens
MMDBp0194101	Phosphatidylethanolamine-binding protein 4	Enzyme	Q96S96	Homo sapiens
MMDBp0194130	Membrane-associated phosphatidylinositol transfer protein 1	Unknown	O00562	Homo sapiens
MMDBp0194131	Membrane-associated phosphatidylinositol transfer protein 2	Unknown	Q9BZ72	Homo sapiens
MMDBp0194132	Membrane-associated phosphatidylinositol transfer protein 3	Unknown	Q9BZ71	Homo sapiens
MMDBp0194634	Cytosolic phospholipase A2 delta	Unknown	Q86XP0	Homo sapiens
MMDBp0194635	Cytosolic phospholipase A2 epsilon	Unknown	Q3MJ16	Homo sapiens
MMDBp0194636	Cytosolic phospholipase A2 zeta	Unknown	Q68DD2	Homo sapiens
MMDBp0195076	ADP-ribosylation factor GTPase-activating protein 1	Unknown	Q8N6T3	Homo sapiens
MMDBp0195865	Cytosolic phospholipase A2 beta	Unknown	P0C869	Homo sapiens
MMDBp0196031	Phospholipase D1 variant	Enzyme	Q59EA4	Homo sapiens
MMDBp0196234	Phospholipase D6	Enzyme	Q8N2A8	Homo sapiens
MMDBp0196265	Neuropathy target esterase	Enzyme	Q8IY17	Homo sapiens
MMDBp0196502	Apolipoprotein A-V	Unknown	Q6Q788	Homo sapiens
MMDBp0196503	Uteroglobin	Unknown	P11684	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Obesity	Decreased	Association	Human Urine	HMDB	26910390
Obesity		Association	Human Blood	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Obesity		Association	Human Blood	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	1.75	0.10			umol/mmol creatinine	Adolescent (13-18 years old)	Both	Obese	HMDB	26910390
Human Blood	Detected and Quantified	65.276	21.905			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	24704061
Human Urine	Detected and Quantified	0.0034		0.0006	0.025	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Feces	Detected and Quantified	0.48	0.51			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	27624970
Human Feces	Detected and Quantified	0.88	1.01			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	27624970
Human Blood	Detected and Quantified	19.8		16.9	22.8	uM	Newborn (0-30 days old)		Normal	HMDB	25754623
Human Urine	Detected and Quantified	2.35	0.13			umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	HMDB	26910390
Human Blood	Detected and Quantified	40.80		33.8	47.9	uM	Infant (0-1 year old)		Normal	HMDB	25754623
Human Blood	Detected and Quantified	57.1	13.5			uM	Adult (>18 years old)	Both	Normal	HMDB	28278231
Human Blood	Detected and Quantified	60.62	19.39			uM	Adult (>18 years old)	Both	Normal	HMDB	26010610
Human Blood	Detected and Quantified	38.8	13.3			uM	Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Human Blood	Detected and Quantified	47.7	15.4			uM	Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Human Saliva	Detected and Quantified	0.109	0.052			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620

External Links

HMDB ID

HMDB0008038

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24766704

KEGG Compound ID

Not Available

BioCyc ID

CPD-8278

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24778825

PDB ID

Not Available

ChEBI ID

75034

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for PC(18:0/18:1(9Z)) (MMDBc0033279)

MOL for #<Metabolite:0x00007fdb4cd495e8>

3D MOL for #<Metabolite:0x00007fdb4cd495e8>

3D SDF for #<Metabolite:0x00007fdb4cd495e8>

3D-SDF for #<Metabolite:0x00007fdb4cd495e8>

PDB for #<Metabolite:0x00007fdb4cd495e8>

3D PDB for #<Metabolite:0x00007fdb4cd495e8>

SMILES for #<Metabolite:0x00007fdb4cd495e8>

INCHI for #<Metabolite:0x00007fdb4cd495e8>

Structure for #<Metabolite:0x00007fdb4cd495e8>

3D Structure for #<Metabolite:0x00007fdb4cd495e8>