Showing metabocard for CL(19:iso/10:0(3-OH)/19:iso/10:0(3-OH)) (MMDBc0032820)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:32:30 UTC
Update Date2022-08-31 18:51:44 UTC
Metabolite IDMMDBc0032820
Metabolite Identification
Common NameCL(19:iso/10:0(3-OH)/19:iso/10:0(3-OH))
DescriptionCL(19:iso/10:0(3-OH)/19:iso/10:0(3-OH)) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(19:iso/10:0(3-OH)/19:iso/10:0(3-OH)) contains two chains of 17-methylocatdecanoic acid at the C1 and C3 positions, two chains of 3-hydroxydecanoic acid at the C2 and C4 positions. While the theoretical charge of cardiolipins is -2, under normal physiological conditions (pH near 7), the molecule may carry only one negative charge. In prokaryotes such as E. coli, the enzyme known as diphosphatidylglycerol synthase catalyses the transfer of the phosphatidyl moiety of one phosphatidylglycerol to the free 3'-hydroxyl group of another, with the elimination of one molecule of glycerol. In E. coli, which acylates its glycerophospholipids with acyl chains ranging in length from 12 to 19 carbons and possibly containing an unsaturation, or a cyclopropane group more than 100 possible CL molecular species are theoretically possible. E. coli membranes consist of ~5% cardiolipin (CL), 20-25% phosphatidylglycerol (PG), and 70-80% phosphatidylethanolamine (PE) as well as smaller amounts of phosphatidylserine (PS). CL is distributed between the two leaflets of the bilayers and is located preferentially at the poles and septa in E. coli and other rod-shaped bacteria. It is known that the polar positioning of the proline transporter ProP and the mechanosensitive ion channel MscS in E. coli is dependent on CL. It is believed that cell shape may influence the localization of CL and the localization of certain membrane proteins.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf0aa80e0>

CL(i-19:0/10:0(3-OH)/i-19:0/10:0(3-OH))
  Mrv1652308101900262D          

 91 90  0  0  1  0            999 V2000
   28.9801   -8.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3984   -7.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9258   -6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4528   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -5.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2253   -7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5639   -7.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6598   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6987   -5.2740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7374   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6210   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7762   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8926   -6.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4795   -6.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8473   -4.8685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9759   -5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8473   -3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9410   -9.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9798   -9.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0186   -9.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9022   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0574   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1458  -10.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7327  -10.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285   -9.3528    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285   -8.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7090  -10.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0617   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for #<Metabolite:0x00007fecf0aa80e0>

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3D SDF for #<Metabolite:0x00007fecf0aa80e0>
CL(i-19:0/10:0(3-OH)/i-19:0/10:0(3-OH))
  Mrv1652308101900262D          

 91 90  0  0  1  0            999 V2000
   28.9801   -8.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3984   -7.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9258   -6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4528   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -5.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2253   -7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5639   -7.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6598   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3217   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6076   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8935   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4653   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3430   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3430   -8.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6288   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9147   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2006   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4865   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7723   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0582   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3441   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6300   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9159   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2018   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4877   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7735   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3453   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4314  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4314  -11.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7173  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0032  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0032  -11.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5749  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8608  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1467  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4326  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7185  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 28  1  0  0  0  0
 13 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 19 18  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 60  1  0  0  0  0
 23 80  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 21  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 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
 45 47  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032820

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C67H130O19P2/c1-7-9-11-31-39-45-59(68)49-66(73)85-62(53-79-64(71)47-41-35-29-25-21-17-13-15-19-23-27-33-37-43-57(3)4)55-83-87(75,76)81-51-61(70)52-82-88(77,78)84-56-63(86-67(74)50-60(69)46-40-32-12-10-8-2)54-80-65(72)48-42-36-30-26-22-18-14-16-20-24-28-34-38-44-58(5)6/h57-63,68-70H,7-56H2,1-6H3,(H,75,76)(H,77,78)/t59?,60?,61?,62-,63-/m1/s1

> <INCHI_KEY>
RLOAUJFJYJBJKV-WMMBDXMASA-N

> <FORMULA>
C67H130O19P2

> <MOLECULAR_WEIGHT>
1301.706

> <EXACT_MASS>
1300.868155962

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
218

> <JCHEM_AVERAGE_POLARIZABILITY>
153.3446047493286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-3-({hydroxy[(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
18.2689838

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1918043575395627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376131175083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057600315

> <JCHEM_POLAR_SURFACE_AREA>
277.40999999999997

> <JCHEM_REFRACTIVITY>
345.4219

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[hydroxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecf0aa80e0>
Download
PDB for #<Metabolite:0x00007fecf0aa80e0>
HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CL(i-19:0/10:0(3-OH)/i-19:0/10:0(3-OH))           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  C   UNK     0      54.096 -16.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      53.010 -14.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      53.995 -12.932   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      53.112 -18.342   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      52.909 -11.168   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      54.554 -14.223   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      51.453 -14.080   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      49.765  -8.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.971  -9.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.177  -8.809   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      51.559  -9.845   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      44.382  -9.845   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      46.466 -11.369   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0      49.428 -11.448   0.000  0.00  0.00           H+0
HETATM   15  P   UNK     0      53.848  -9.088   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      55.955  -9.688   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      53.848  -6.668   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      46.557 -17.306   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.762 -18.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.968 -17.306   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      48.351 -18.342   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.174 -18.342   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      43.206 -19.918   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      46.168 -19.997   0.000  0.00  0.00           H+0
HETATM   25  P   UNK     0      50.640 -17.459   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      50.640 -15.919   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      49.857 -19.431   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      43.049  -9.075   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      43.049  -7.635   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      41.716  -9.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.382  -9.075   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.049  -9.846   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.716  -9.075   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.384  -9.846   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.050  -9.075   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.717  -9.846   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.384  -9.075   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.051  -9.846   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.718  -9.075   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.385  -9.846   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.052  -9.075   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.719  -9.846   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.386  -9.075   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.053  -9.846   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.720  -9.075   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.387  -9.846   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.387  -8.306   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.133 -12.139   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      45.133 -13.578   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      43.800 -11.367   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.467 -12.139   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      42.467 -13.578   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      41.134 -11.367   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.801 -12.139   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.468 -11.367   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      37.135 -12.139   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.802 -11.367   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.469 -12.139   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.136 -11.367   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.840 -17.572   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      39.840 -16.132   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      38.507 -18.343   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.174 -17.572   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      35.841 -18.343   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      34.508 -17.572   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      33.175 -18.343   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      31.842 -17.572   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      30.509 -18.343   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      29.176 -17.572   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      27.843 -18.343   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      26.510 -17.572   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      25.177 -18.343   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      23.844 -17.572   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.511 -18.343   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      21.178 -17.572   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      19.845 -18.343   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      18.512 -17.572   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      17.179 -18.343   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      17.179 -16.803   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      41.872 -20.688   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      41.872 -22.128   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      40.539 -19.917   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      39.206 -20.688   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      39.206 -22.128   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      37.873 -19.917   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      36.540 -20.688   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      35.207 -19.917   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      33.874 -20.688   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      32.541 -19.917   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      31.208 -20.688   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      29.875 -19.917   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1   25                                                       
CONECT    5    3   15                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    9   11                                                       
CONECT    9    8   13   14   10                                             
CONECT   10    9   12                                                       
CONECT   11    8   15                                                       
CONECT   12   10   28                                                       
CONECT   13    9   48                                                       
CONECT   14    9                                                            
CONECT   15   16   17    5   11                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19   21                                                       
CONECT   19   18   23   24   20                                             
CONECT   20   19   22                                                       
CONECT   21   18   25                                                       
CONECT   22   20   60                                                       
CONECT   23   19   80                                                       
CONECT   24   19                                                            
CONECT   25    4   26   27   21                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   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   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   13   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   22   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   23   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  180    0
END

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3D PDB for #<Metabolite:0x00007fecf0aa80e0>
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SMILES for #<Metabolite:0x00007fecf0aa80e0>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCC
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INCHI for #<Metabolite:0x00007fecf0aa80e0>
InChI=1S/C67H130O19P2/c1-7-9-11-31-39-45-59(68)49-66(73)85-62(53-79-64(71)47-41-35-29-25-21-17-13-15-19-23-27-33-37-43-57(3)4)55-83-87(75,76)81-51-61(70)52-82-88(77,78)84-56-63(86-67(74)50-60(69)46-40-32-12-10-8-2)54-80-65(72)48-42-36-30-26-22-18-14-16-20-24-28-34-38-44-58(5)6/h57-63,68-70H,7-56H2,1-6H3,(H,75,76)(H,77,78)/t59?,60?,61?,62-,63-/m1/s1
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SynonymsNot Available
Molecular FormulaC67H130O19P2
Average Mass1301.706
Monoisotopic Mass1300.868155962
IUPAC Name[2-hydroxy-3-({hydroxy[(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid
Traditional Name2-hydroxy-3-{[hydroxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCC
InChI Identifier
InChI=1S/C67H130O19P2/c1-7-9-11-31-39-45-59(68)49-66(73)85-62(53-79-64(71)47-41-35-29-25-21-17-13-15-19-23-27-33-37-43-57(3)4)55-83-87(75,76)81-51-61(70)52-82-88(77,78)84-56-63(86-67(74)50-60(69)46-40-32-12-10-8-2)54-80-65(72)48-42-36-30-26-22-18-14-16-20-24-28-34-38-44-58(5)6/h57-63,68-70H,7-56H2,1-6H3,(H,75,76)(H,77,78)/t59?,60?,61?,62-,63-/m1/s1
InChI KeyRLOAUJFJYJBJKV-WMMBDXMASA-N