MiMeDB: Showing metabocard for LysoPC(12:0/0:0) (MMDBc0060161)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-02 23:58:39 UTC

Update Date

2023-02-02 23:58:39 UTC

Metabolite ID

MMDBc0060161

Metabolite Identification

Common Name

LysoPC(12:0/0:0)

Description

Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡, also known as 1-dodecanoyl-sn-glycero-3-phosphocholine or 1-dodecanoyllysophosphatidylcholine, belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. Thus, dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) I1) † ‡ is considered to be a glycerophosphocholine. Based on a literature review very few articles have been published on Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡.

Structure

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

LysoPC(12:0/0:0)
  Mrv1652312131917422D          

 30 29  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
  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
 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
M  CHG  2   5  -1  14   1
M  END

HMDB0240697
     RDKit          3D
Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.1652    0.4752   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104    0.1728   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -1.1597   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525   -1.1041   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -0.0287    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    0.5999    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    1.3982    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.6841   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.3700   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    0.5002    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    1.4582   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.6553   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.1311   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.6042   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -1.5638   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -1.2294    0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1393   -1.3210    1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0785    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.2463   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    0.1306   -0.6908 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7884   -0.0407    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -1.5616   -1.2221 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.8328    0.9792   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    0.9922   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8825    0.1431   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9557   -0.1001    0.1333 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.0199   -0.7565   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3999   -1.1152    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3159    1.0251    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468    1.6057   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8037    0.0582   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6037    0.1208   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -0.0090   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    0.9912   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788   -1.9749   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -1.2892    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -1.0719   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344   -2.1471    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7728    0.7269    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -0.6036    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.1240    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.3334    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    2.1023   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    2.1245    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.3295   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.4265   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.6953   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -1.1826    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.2866    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.8967    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.9322   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.2147    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -2.5508   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.4898   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.0117    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.6702    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.9532    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.2595    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.7130    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0741    2.0934   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630   -0.8663   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2294    0.5270   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5722   -1.7224   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8183   -1.0910    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3526   -0.1700   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5967   -1.6878    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9916   -0.6050    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1948   -1.8091    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652    1.8994    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1022    0.7130    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352    1.3219    1.5712 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  0
 18 57  1  0
 18 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  CHG  2  22  -1  26   1
M  END

LysoPC(12:0/0:0)
  Mrv1652312131917422D          

 30 29  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
  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
 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
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
MMDBc0060161

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1

> <INCHI_KEY>
BWKILASWCLJPBO-LJQANCHMSA-N

> <FORMULA>
C20H42NO7P

> <MOLECULAR_WEIGHT>
439.53

> <EXACT_MASS>
439.269889694

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.02763609910933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(dodecanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.5855321831384124

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
123.86969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(dodecanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240697
     RDKit          3D
Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.1652    0.4752   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104    0.1728   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -1.1597   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525   -1.1041   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -0.0287    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    0.5999    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    1.3982    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.6841   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.3700   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    0.5002    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    1.4582   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.6553   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.1311   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.6042   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -1.5638   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -1.2294    0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1393   -1.3210    1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0785    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.2463   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    0.1306   -0.6908 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7884   -0.0407    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -1.5616   -1.2221 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.8328    0.9792   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    0.9922   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8825    0.1431   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9557   -0.1001    0.1333 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.0199   -0.7565   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3999   -1.1152    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3159    1.0251    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468    1.6057   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8037    0.0582   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6037    0.1208   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -0.0090   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    0.9912   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788   -1.9749   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -1.2892    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -1.0719   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344   -2.1471    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7728    0.7269    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -0.6036    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.1240    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.3334    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    2.1023   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    2.1245    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.3295   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.4265   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.6953   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -1.1826    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.2866    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.8967    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.9322   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.2147    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -2.5508   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.4898   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.0117    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.6702    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.9532    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.2595    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.7130    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0741    2.0934   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630   -0.8663   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2294    0.5270   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5722   -1.7224   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8183   -1.0910    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3526   -0.1700   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5967   -1.6878    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9916   -0.6050    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1948   -1.8091    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652    1.8994    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1022    0.7130    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352    1.3219    1.5712 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  0
 18 57  1  0
 18 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  CHG  2  22  -1  26   1
M  END

HEADER    PROTEIN                                 13-DEC-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LysoPC(12:0/0:0)                                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-19         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
HETATM    9  H   UNK     0      -3.677  -0.664   0.000  0.00  0.00           H+0
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
HETATM   15  C   UNK     0       4.108   0.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.112   3.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.086   0.665   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                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0240697
HETATM    1  C1  UNL     1      10.165   0.475  -1.360  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.710   0.173  -1.191  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.513  -1.160  -0.476  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.952  -1.104  -0.082  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.921  -0.029   0.930  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.702   0.600   1.437  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.961   1.398   0.393  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.435   0.684  -0.787  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.411  -0.370  -0.269  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.449   0.500   0.523  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.647   1.458  -0.289  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.487   0.655  -0.896  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.273   1.131  -1.727  1.00  0.00           O  
HETATM   14  O2  UNL     1       0.400  -0.604  -0.373  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.595  -1.564  -0.590  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.732  -1.229   0.336  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.139  -1.321   1.650  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.373   0.078   0.269  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.999   0.246  -1.034  1.00  0.00           O  
HETATM   20  P1  UNL     1      -4.587   0.131  -0.691  1.00  0.00           P  
HETATM   21  O5  UNL     1      -4.788  -0.041   0.854  1.00  0.00           O  
HETATM   22  O6  UNL     1      -4.993  -1.562  -1.222  1.00  0.00           O1-
HETATM   23  O7  UNL     1      -5.833   0.979  -1.336  1.00  0.00           O  
HETATM   24  C16 UNL     1      -6.793   0.992  -0.212  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.882   0.143  -0.779  1.00  0.00           C  
HETATM   26  N1  UNL     1      -8.956  -0.100   0.133  1.00  0.00           N1+
HETATM   27  C18 UNL     1     -10.020  -0.757  -0.552  1.00  0.00           C  
HETATM   28  C19 UNL     1      -8.400  -1.115   1.085  1.00  0.00           C  
HETATM   29  C20 UNL     1      -9.316   1.025   0.930  1.00  0.00           C  
HETATM   30  H1  UNL     1      10.347   1.606  -1.216  1.00  0.00           H  
HETATM   31  H2  UNL     1      10.804   0.058  -0.525  1.00  0.00           H  
HETATM   32  H3  UNL     1      10.604   0.121  -2.308  1.00  0.00           H  
HETATM   33  H4  UNL     1       8.360  -0.009  -2.291  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.070   0.991  -0.894  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.579  -1.975  -1.180  1.00  0.00           H  
HETATM   36  H7  UNL     1       9.013  -1.289   0.445  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.335  -1.072  -0.932  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.834  -2.147   0.365  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.773   0.727   0.858  1.00  0.00           H  
HETATM   40  H11 UNL     1       7.344  -0.604   1.891  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.021  -0.124   1.982  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.015   1.333   2.240  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.780   2.102  -0.016  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.243   2.125   0.820  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.081   0.330  -1.565  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.764   1.427  -1.323  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.909  -0.695  -1.192  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.856  -1.183   0.259  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.718  -0.287   0.941  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.962   0.897   1.381  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.102   1.932  -1.149  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.156   2.215   0.335  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.241  -2.551  -0.292  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.937  -1.490  -1.641  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.521  -2.012   0.235  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.656  -0.670   2.267  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.664   0.953   0.383  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.128   0.260   1.018  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.299   0.713   0.657  1.00  0.00           H  
HETATM   60  H31 UNL     1      -7.074   2.093  -0.196  1.00  0.00           H  
HETATM   61  H32 UNL     1      -7.363  -0.866  -1.007  1.00  0.00           H  
HETATM   62  H33 UNL     1      -8.229   0.527  -1.728  1.00  0.00           H  
HETATM   63  H34 UNL     1      -9.572  -1.722  -0.949  1.00  0.00           H  
HETATM   64  H35 UNL     1     -10.818  -1.091   0.127  1.00  0.00           H  
HETATM   65  H36 UNL     1     -10.353  -0.170  -1.419  1.00  0.00           H  
HETATM   66  H37 UNL     1      -7.597  -1.688   0.586  1.00  0.00           H  
HETATM   67  H38 UNL     1      -7.992  -0.605   1.969  1.00  0.00           H  
HETATM   68  H39 UNL     1      -9.195  -1.809   1.360  1.00  0.00           H  
HETATM   69  H40 UNL     1      -9.565   1.899   0.325  1.00  0.00           H  
HETATM   70  H41 UNL     1     -10.102   0.713   1.635  1.00  0.00           H  
HETATM   71  H42 UNL     1      -8.435   1.322   1.571  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   53   54
CONECT   16   17   18   55
CONECT   17   56
CONECT   18   19   57   58
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   23   24
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   27   28   29
CONECT   27   63   64   65
CONECT   28   66   67   68
CONECT   29   69   70   71
END

HMDB0240697
     RDKit          3D
Dodecanoyl-sn-glycero-3-phosphocholine (isomer 1) (LPC(12:0) i1) † ‡
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.1652    0.4752   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104    0.1728   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -1.1597   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525   -1.1041   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -0.0287    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    0.5999    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    1.3982    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.6841   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.3700   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    0.5002    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    1.4582   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.6553   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.1311   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.6042   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -1.5638   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -1.2294    0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1393   -1.3210    1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0785    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.2463   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    0.1306   -0.6908 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7884   -0.0407    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -1.5616   -1.2221 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.8328    0.9792   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    0.9922   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8825    0.1431   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9557   -0.1001    0.1333 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.0199   -0.7565   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3999   -1.1152    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3159    1.0251    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468    1.6057   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8037    0.0582   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6037    0.1208   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -0.0090   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    0.9912   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788   -1.9749   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -1.2892    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -1.0719   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344   -2.1471    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7728    0.7269    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -0.6036    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -0.1240    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.3334    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    2.1023   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    2.1245    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.3295   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.4265   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.6953   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -1.1826    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.2866    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.8967    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.9322   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.2147    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -2.5508   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.4898   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.0117    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.6702    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.9532    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.2595    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.7130    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0741    2.0934   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630   -0.8663   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2294    0.5270   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5722   -1.7224   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8183   -1.0910    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3526   -0.1700   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5967   -1.6878    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9916   -0.6050    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1948   -1.8091    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652    1.8994    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1022    0.7130    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352    1.3219    1.5712 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  0
 18 57  1  0
 18 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  CHG  2  22  -1  26   1
M  END

Synonyms

Value	Source
1-Dodecanoyl-sn-glycero-3-phosphocholine	ChEBI
1-Dodecanoyllysophosphatidylcholine	ChEBI
1-Lauroyllysophosphatidylcholine	ChEBI
PC(12:0/0:0)	ChEBI

Molecular Formula

C₂₀H₄₂NO₇P

Average Mass

439.53

Monoisotopic Mass

439.269889694

IUPAC Name

(2-{[(2R)-3-(dodecanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(dodecanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1

InChI Key

BWKILASWCLJPBO-LJQANCHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

laurate ester (CHEBI:74966 )
1-O-acyl-sn-glycero-3-phosphocholine (CHEBI:74966 )
Monoacylglycerophosphocholines (LMGP01050009 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-0.59	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	123.87 m³·mol⁻¹	ChemAxon
Polarizability	50.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0100900000-fb73b1d212602c5fd585	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-8eefa15f92a4eb185601	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-c5714e88d896a6298601	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0001900000-6980b2c7274edea71c8a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000k-0029900000-67a189cb39d7262c3edc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0r09-0394000000-ac5451372a29f11f5b06	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0000900000-718235d9a983d5f66ddf	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-0900600000-68597cb118f447b568a9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ff0-0910400000-6e56239a7d5feef88140	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-bb94662c858eaa6e151b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-0900700000-918a855bd55ad7ba9d85	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0930300000-dae7430a44c0169cb955	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-d468c93afa9c5f6a1b64	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w29-0000900000-e28aa6cee88a80af6900	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-1690900000-0c927ae026c0101a9d84	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0240697

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

405290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

460605

PDB ID

Not Available

ChEBI ID

74966

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for LysoPC(12:0/0:0) (MMDBc0060161)

MOL for #<Metabolite:0x00007fdb13222a90>

3D MOL for #<Metabolite:0x00007fdb13222a90>

3D SDF for #<Metabolite:0x00007fdb13222a90>

3D-SDF for #<Metabolite:0x00007fdb13222a90>

PDB for #<Metabolite:0x00007fdb13222a90>

3D PDB for #<Metabolite:0x00007fdb13222a90>

SMILES for #<Metabolite:0x00007fdb13222a90>

INCHI for #<Metabolite:0x00007fdb13222a90>

Structure for #<Metabolite:0x00007fdb13222a90>

3D Structure for #<Metabolite:0x00007fdb13222a90>