Hmdb loader

Showing metabocard for CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) (HMDB0058535)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-09 08:21:10 UTC
Update Date2022-11-30 19:11:24 UTC
HMDB IDHMDB0058535
Secondary Accession Numbers
  • HMDB58535
Metabolite Identification
Common NameCL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))
DescriptionCL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) is a cardiolipin (CL). Cardiolipins are sometimes called 'double' phospholipids because they have four fatty acid tails, instead of the usual two. They are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,3-diacylglyerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) contains one chain of (9Z-octadecenoyl) at the C1 position, three chains of (9Z,12Z-octadecadienoyl) at the C2, C3 and C4 positions fatty acids. Cardiolipins are known to be present in all mammalian cells, especially cells with a high number of mitochondria. De novo synthesis of Cardiolipins begins with condensing phosphatidic acid (PA) with cytidine-5’-triphosphate (CTP) to form cytidine-diphosphate-1,2-diacyl-sn-glycerol (CDP-DG). Glycerol-3-phosphate is subsequently added to this newly formed CDP-DG molecule to form phosphatidylglycerol phosphate (PGP), which is immediately dephosphorylated to form PG. The final step is the process of condensing the PG molecule with another CDP-DG molecule to form a new cardiolipin, which is catalyzed by cardiolipin synthase. All new cardiolipins immediately undergo a series remodeling resulting in the common cardiolipin compositions. (PMID: 16442164 ). Cardiolipin synthase shows no selectivity for fatty acyl chains used in the de novo synthesis of cardiolipin (PMID: 16442164 ). Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane and are important for mitochondrial respiratory capacity. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. Tafazzin is an important enzyme in the remodeling of cardiolipins, and in contrast to cardiolipin synthase, it shows strong acyl specificity. This suggests that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipins and is the cause of Barth syndrome (BTHS), an X-linked human disease (PMID: 16973164 ). BTHS patients seem to lack acyl specificity. As a result, there are many potential cardiolipin species that can exist (PMID: 16226238 ).
Structure
Data?1563865795
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0058535 (CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))
  Mrv1652303302020182D          

103102  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
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   28.8473   -3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9022   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1458  -10.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   23.0617   -4.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0058535 (CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

HMDB0058535
     RDKit          3D
CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))
244243  0  0  0  0  0  0  0  0999 V2000
  -12.2455    0.3014    3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8806   -0.2031    3.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3290    0.1717    2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2042    1.6386    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6130    1.9523    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4156    1.4122   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679    0.5767   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5999    0.0155   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7372   -1.4642   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3792   -2.2990   -2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8014   -1.8549   -3.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063   -2.4610   -3.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -1.9872   -5.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.5596   -5.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6068   -2.2545   -6.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.7512   -6.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -3.2445   -7.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -2.6913   -5.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -3.1266   -6.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0058535 (CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))
  Mrv1652303302020182D          

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102103  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0058535

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,23-25,27-28,33-40,75-77,82H,5-20,22,26,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t75-,76-,77-/m1/s1

> <INCHI_KEY>
CJFIOCNNTPRDJE-WZRFAJGFSA-N

> <FORMULA>
C81H144O17P2

> <MOLECULAR_WEIGHT>
1451.974

> <EXACT_MASS>
1450.987877173

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
244

> <JCHEM_AVERAGE_POLARIZABILITY>
170.31849413638903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.25

> <JCHEM_LOGP>
24.736214784666657

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
414.72589999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0058535 (CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

HMDB0058535
     RDKit          3D
CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))
244243  0  0  0  0  0  0  0  0999 V2000
  -12.2455    0.3014    3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8806   -0.2031    3.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2042    1.6386    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6130    1.9523    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4156    1.4122   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0258    1.8869   -0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    2.6704   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    2.2193   -2.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    3.9249   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6164    6.6676   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0321    3.0077    4.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3198   -1.2872   -4.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0058535 (CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
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HETATM   23  O   UNK     0      43.205 -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      40.383  -9.075   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.050  -9.846   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.717  -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      30.844  -9.075   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.511  -9.846   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.178  -9.075   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.845  -9.846   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.512  -9.075   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.179  -9.846   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.846  -9.075   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.513  -9.846   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.180  -9.075   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.133 -12.139   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      45.133 -13.579   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      43.800 -11.367   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.467 -12.139   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.133 -11.367   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.801 -12.139   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.468 -11.367   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.135 -12.139   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.802 -11.367   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.469 -12.139   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.929 -12.139   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.596 -11.367   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.263 -12.139   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.723 -12.139   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.389 -11.367   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      26.056 -12.139   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.723 -11.367   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.390 -12.139   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.057 -11.367   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      39.840 -17.572   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      39.840 -16.132   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      38.507 -18.343   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.174 -17.572   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      35.841 -18.343   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      34.508 -17.572   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      33.175 -18.343   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      31.842 -17.572   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.509 -18.343   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      29.176 -17.572   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      27.636 -17.572   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      26.303 -18.343   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      24.970 -17.572   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.430 -17.572   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      22.097 -18.343   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.764 -17.572   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      19.431 -18.343   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.098 -17.572   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.765 -18.343   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      41.872 -20.688   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      41.872 -22.128   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      40.539 -19.917   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      39.206 -20.688   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      37.873 -19.917   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      36.540 -20.688   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      35.207 -19.917   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      33.874 -20.688   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      32.541 -19.917   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      31.208 -20.688   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      29.668 -20.688   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      28.335 -19.917   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      27.002 -20.688   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      25.462 -20.688   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      24.129 -19.917   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      22.796 -20.688   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      21.463 -19.917   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      20.130 -20.688   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      18.797 -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   47                                                       
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   66                                                       
CONECT   23   19   85                                                       
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                                                       
CONECT   46   45                                                            
CONECT   47   13   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66   22   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   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                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83                                                            
CONECT   85   23   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  204    0
END
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3D PDB for HMDB0058535 (CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

COMPND    HMDB0058535
HETATM    1  C1  UNL     1     -12.245   0.301   3.976  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.881  -0.203   3.664  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.329   0.172   2.334  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.204   1.639   2.100  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.613   1.952   0.718  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.416   1.412  -0.371  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.968   0.577  -1.267  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.600   0.016  -1.369  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.737  -1.464  -1.302  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.379  -2.299  -2.265  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.801  -1.855  -3.527  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.406  -2.461  -3.757  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.852  -1.987  -5.086  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.508  -2.560  -5.401  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.015  -2.052  -6.716  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.678  -2.577  -7.140  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.607  -2.255  -6.149  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.258  -2.751  -6.569  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.152  -3.245  -7.713  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.850  -2.691  -5.767  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.139  -3.127  -6.089  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.081  -2.931  -4.884  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.638  -3.932  -3.833  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.705  -5.202  -4.456  1.00  0.00           O  
HETATM   25  P1  UNL     1       2.164  -6.402  -3.392  1.00  0.00           P  
HETATM   26  O4  UNL     1       1.839  -7.624  -4.257  1.00  0.00           O  
HETATM   27  O5  UNL     1       3.309  -6.861  -2.275  1.00  0.00           O  
HETATM   28  O6  UNL     1       0.692  -5.939  -2.690  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.875  -5.352  -1.454  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.453  -4.893  -0.946  1.00  0.00           C  
HETATM   31  O7  UNL     1      -1.308  -5.910  -0.741  1.00  0.00           O  
HETATM   32  C24 UNL     1      -0.289  -4.036   0.306  1.00  0.00           C  
HETATM   33  O8  UNL     1       0.612  -3.042   0.025  1.00  0.00           O  
HETATM   34  P2  UNL     1       0.829  -1.899   1.220  1.00  0.00           P  
HETATM   35  O9  UNL     1       0.156  -2.281   2.510  1.00  0.00           O  
HETATM   36  O10 UNL     1       2.462  -1.559   1.382  1.00  0.00           O  
HETATM   37  O11 UNL     1       0.031  -0.436   0.676  1.00  0.00           O  
HETATM   38  C25 UNL     1       0.295  -0.463  -0.701  1.00  0.00           C  
HETATM   39  C26 UNL     1      -0.451   0.704  -1.418  1.00  0.00           C  
HETATM   40  C27 UNL     1      -1.900   0.460  -1.279  1.00  0.00           C  
HETATM   41  O12 UNL     1      -2.246   0.301   0.112  1.00  0.00           O  
HETATM   42  C28 UNL     1      -3.485  -0.144   0.448  1.00  0.00           C  
HETATM   43  O13 UNL     1      -4.283  -0.399  -0.523  1.00  0.00           O  
HETATM   44  C29 UNL     1      -4.011  -0.372   1.808  1.00  0.00           C  
HETATM   45  C30 UNL     1      -5.249  -1.245   1.770  1.00  0.00           C  
HETATM   46  C31 UNL     1      -5.807  -1.392   3.160  1.00  0.00           C  
HETATM   47  C32 UNL     1      -7.014  -2.305   3.176  1.00  0.00           C  
HETATM   48  C33 UNL     1      -6.593  -3.735   2.845  1.00  0.00           C  
HETATM   49  C34 UNL     1      -7.821  -4.616   2.726  1.00  0.00           C  
HETATM   50  C35 UNL     1      -7.428  -6.062   2.455  1.00  0.00           C  
HETATM   51  C36 UNL     1      -6.532  -6.177   1.291  1.00  0.00           C  
HETATM   52  C37 UNL     1      -5.353  -6.760   1.303  1.00  0.00           C  
HETATM   53  C38 UNL     1      -4.731  -7.390   2.445  1.00  0.00           C  
HETATM   54  C39 UNL     1      -3.390  -6.824   2.886  1.00  0.00           C  
HETATM   55  C40 UNL     1      -3.503  -5.403   3.313  1.00  0.00           C  
HETATM   56  C41 UNL     1      -2.197  -4.792   3.756  1.00  0.00           C  
HETATM   57  C42 UNL     1      -1.576  -5.461   4.915  1.00  0.00           C  
HETATM   58  C43 UNL     1      -2.299  -5.494   6.199  1.00  0.00           C  
HETATM   59  C44 UNL     1      -2.547  -4.236   6.926  1.00  0.00           C  
HETATM   60  C45 UNL     1      -3.351  -3.182   6.241  1.00  0.00           C  
HETATM   61  O14 UNL     1       0.026   1.887  -0.848  1.00  0.00           O  
HETATM   62  C46 UNL     1       0.954   2.670  -1.547  1.00  0.00           C  
HETATM   63  O15 UNL     1       1.291   2.219  -2.696  1.00  0.00           O  
HETATM   64  C47 UNL     1       1.555   3.925  -1.066  1.00  0.00           C  
HETATM   65  C48 UNL     1       2.817   4.130  -1.868  1.00  0.00           C  
HETATM   66  C49 UNL     1       3.549   5.339  -1.370  1.00  0.00           C  
HETATM   67  C50 UNL     1       4.860   5.516  -2.117  1.00  0.00           C  
HETATM   68  C51 UNL     1       5.616   6.668  -1.543  1.00  0.00           C  
HETATM   69  C52 UNL     1       6.957   6.830  -2.261  1.00  0.00           C  
HETATM   70  C53 UNL     1       7.779   7.962  -1.642  1.00  0.00           C  
HETATM   71  C54 UNL     1       9.024   8.031  -2.386  1.00  0.00           C  
HETATM   72  C55 UNL     1      10.198   7.847  -1.855  1.00  0.00           C  
HETATM   73  C56 UNL     1      10.402   7.547  -0.443  1.00  0.00           C  
HETATM   74  C57 UNL     1      11.092   6.209  -0.375  1.00  0.00           C  
HETATM   75  C58 UNL     1      10.625   5.150   0.224  1.00  0.00           C  
HETATM   76  C59 UNL     1       9.337   5.140   0.922  1.00  0.00           C  
HETATM   77  C60 UNL     1       9.498   4.792   2.396  1.00  0.00           C  
HETATM   78  C61 UNL     1      10.103   3.414   2.540  1.00  0.00           C  
HETATM   79  C62 UNL     1      10.284   3.044   3.976  1.00  0.00           C  
HETATM   80  C63 UNL     1       9.032   3.008   4.790  1.00  0.00           C  
HETATM   81  O16 UNL     1       3.131  -1.608  -4.508  1.00  0.00           O  
HETATM   82  C64 UNL     1       4.229  -0.789  -4.506  1.00  0.00           C  
HETATM   83  O17 UNL     1       5.320  -1.287  -4.856  1.00  0.00           O  
HETATM   84  C65 UNL     1       4.159   0.631  -4.123  1.00  0.00           C  
HETATM   85  C66 UNL     1       5.441   1.354  -4.256  1.00  0.00           C  
HETATM   86  C67 UNL     1       6.605   1.032  -3.434  1.00  0.00           C  
HETATM   87  C68 UNL     1       6.657   1.342  -2.008  1.00  0.00           C  
HETATM   88  C69 UNL     1       5.700   0.805  -1.017  1.00  0.00           C  
HETATM   89  C70 UNL     1       6.136   1.374   0.356  1.00  0.00           C  
HETATM   90  C71 UNL     1       5.236   0.933   1.475  1.00  0.00           C  
HETATM   91  C72 UNL     1       3.870   1.367   1.203  1.00  0.00           C  
HETATM   92  C73 UNL     1       3.206   2.206   1.944  1.00  0.00           C  
HETATM   93  C74 UNL     1       3.701   2.869   3.178  1.00  0.00           C  
HETATM   94  C75 UNL     1       2.832   2.613   4.336  1.00  0.00           C  
HETATM   95  C76 UNL     1       2.235   3.617   4.947  1.00  0.00           C  
HETATM   96  C77 UNL     1       2.352   5.053   4.575  1.00  0.00           C  
HETATM   97  C78 UNL     1       2.904   5.824   5.744  1.00  0.00           C  
HETATM   98  C79 UNL     1       3.144   7.262   5.564  1.00  0.00           C  
HETATM   99  C80 UNL     1       1.999   8.146   5.231  1.00  0.00           C  
HETATM  100  C81 UNL     1       1.299   7.906   3.934  1.00  0.00           C  
HETATM  101  H1  UNL     1     -12.158   1.229   4.622  1.00  0.00           H  
HETATM  102  H2  UNL     1     -12.876   0.492   3.110  1.00  0.00           H  
HETATM  103  H3  UNL     1     -12.809  -0.422   4.642  1.00  0.00           H  
HETATM  104  H4  UNL     1     -10.929  -1.320   3.696  1.00  0.00           H  
HETATM  105  H5  UNL     1     -10.175   0.085   4.480  1.00  0.00           H  
HETATM  106  H6  UNL     1      -9.298  -0.251   2.284  1.00  0.00           H  
HETATM  107  H7  UNL     1     -10.947  -0.287   1.528  1.00  0.00           H  
HETATM  108  H8  UNL     1      -9.487   2.085   2.839  1.00  0.00           H  
HETATM  109  H9  UNL     1     -11.156   2.203   2.243  1.00  0.00           H  
HETATM  110  H10 UNL     1      -8.606   1.564   0.722  1.00  0.00           H  
HETATM  111  H11 UNL     1      -9.600   3.080   0.680  1.00  0.00           H  
HETATM  112  H12 UNL     1     -11.480   1.752  -0.410  1.00  0.00           H  
HETATM  113  H13 UNL     1     -10.722   0.268  -2.031  1.00  0.00           H  
HETATM  114  H14 UNL     1      -7.950   0.291  -0.489  1.00  0.00           H  
HETATM  115  H15 UNL     1      -8.158   0.419  -2.281  1.00  0.00           H  
HETATM  116  H16 UNL     1      -9.155  -1.929  -0.397  1.00  0.00           H  
HETATM  117  H17 UNL     1      -8.530  -3.377  -2.093  1.00  0.00           H  
HETATM  118  H18 UNL     1      -7.772  -0.775  -3.608  1.00  0.00           H  
HETATM  119  H19 UNL     1      -8.441  -2.273  -4.362  1.00  0.00           H  
HETATM  120  H20 UNL     1      -5.733  -2.274  -2.926  1.00  0.00           H  
HETATM  121  H21 UNL     1      -6.598  -3.573  -3.800  1.00  0.00           H  
HETATM  122  H22 UNL     1      -5.832  -0.889  -5.148  1.00  0.00           H  
HETATM  123  H23 UNL     1      -6.551  -2.359  -5.864  1.00  0.00           H  
HETATM  124  H24 UNL     1      -4.551  -3.664  -5.447  1.00  0.00           H  
HETATM  125  H25 UNL     1      -3.739  -2.291  -4.639  1.00  0.00           H  
HETATM  126  H26 UNL     1      -3.984  -0.946  -6.778  1.00  0.00           H  
HETATM  127  H27 UNL     1      -4.749  -2.420  -7.496  1.00  0.00           H  
HETATM  128  H28 UNL     1      -2.779  -3.701  -7.223  1.00  0.00           H  
HETATM  129  H29 UNL     1      -2.440  -2.185  -8.157  1.00  0.00           H  
HETATM  130  H30 UNL     1      -1.852  -2.803  -5.214  1.00  0.00           H  
HETATM  131  H31 UNL     1      -1.578  -1.188  -5.869  1.00  0.00           H  
HETATM  132  H32 UNL     1       2.148  -4.198  -6.340  1.00  0.00           H  
HETATM  133  H33 UNL     1       2.509  -2.578  -6.974  1.00  0.00           H  
HETATM  134  H34 UNL     1       4.074  -3.257  -5.222  1.00  0.00           H  
HETATM  135  H35 UNL     1       1.594  -3.799  -3.543  1.00  0.00           H  
HETATM  136  H36 UNL     1       3.292  -3.913  -2.955  1.00  0.00           H  
HETATM  137  H37 UNL     1       3.963  -6.148  -2.163  1.00  0.00           H  
HETATM  138  H38 UNL     1       1.691  -4.643  -1.361  1.00  0.00           H  
HETATM  139  H39 UNL     1       1.167  -6.220  -0.772  1.00  0.00           H  
HETATM  140  H40 UNL     1      -0.840  -4.150  -1.718  1.00  0.00           H  
HETATM  141  H41 UNL     1      -1.699  -6.044   0.135  1.00  0.00           H  
HETATM  142  H42 UNL     1       0.013  -4.677   1.147  1.00  0.00           H  
HETATM  143  H43 UNL     1      -1.268  -3.586   0.541  1.00  0.00           H  
HETATM  144  H44 UNL     1       2.857  -1.398   0.505  1.00  0.00           H  
HETATM  145  H45 UNL     1       1.367  -0.251  -0.824  1.00  0.00           H  
HETATM  146  H46 UNL     1       0.032  -1.378  -1.204  1.00  0.00           H  
HETATM  147  H47 UNL     1      -0.076   0.620  -2.458  1.00  0.00           H  
HETATM  148  H48 UNL     1      -2.512   1.262  -1.738  1.00  0.00           H  
HETATM  149  H49 UNL     1      -2.176  -0.486  -1.807  1.00  0.00           H  
HETATM  150  H50 UNL     1      -3.271  -0.948   2.441  1.00  0.00           H  
HETATM  151  H51 UNL     1      -4.255   0.536   2.376  1.00  0.00           H  
HETATM  152  H52 UNL     1      -5.005  -2.200   1.311  1.00  0.00           H  
HETATM  153  H53 UNL     1      -6.047  -0.793   1.126  1.00  0.00           H  
HETATM  154  H54 UNL     1      -6.057  -0.419   3.600  1.00  0.00           H  
HETATM  155  H55 UNL     1      -5.013  -1.886   3.775  1.00  0.00           H  
HETATM  156  H56 UNL     1      -7.451  -2.308   4.187  1.00  0.00           H  
HETATM  157  H57 UNL     1      -7.790  -1.967   2.460  1.00  0.00           H  
HETATM  158  H58 UNL     1      -6.067  -4.089   3.771  1.00  0.00           H  
HETATM  159  H59 UNL     1      -5.992  -3.734   1.953  1.00  0.00           H  
HETATM  160  H60 UNL     1      -8.385  -4.262   1.837  1.00  0.00           H  
HETATM  161  H61 UNL     1      -8.465  -4.539   3.616  1.00  0.00           H  
HETATM  162  H62 UNL     1      -6.977  -6.420   3.376  1.00  0.00           H  
HETATM  163  H63 UNL     1      -8.396  -6.634   2.253  1.00  0.00           H  
HETATM  164  H64 UNL     1      -6.877  -5.733   0.320  1.00  0.00           H  
HETATM  165  H65 UNL     1      -4.792  -6.758   0.347  1.00  0.00           H  
HETATM  166  H66 UNL     1      -4.560  -8.485   2.143  1.00  0.00           H  
HETATM  167  H67 UNL     1      -5.410  -7.417   3.312  1.00  0.00           H  
HETATM  168  H68 UNL     1      -3.037  -7.508   3.697  1.00  0.00           H  
HETATM  169  H69 UNL     1      -2.696  -7.012   2.046  1.00  0.00           H  
HETATM  170  H70 UNL     1      -4.248  -5.383   4.154  1.00  0.00           H  
HETATM  171  H71 UNL     1      -3.912  -4.799   2.500  1.00  0.00           H  
HETATM  172  H72 UNL     1      -2.357  -3.727   3.948  1.00  0.00           H  
HETATM  173  H73 UNL     1      -1.481  -4.840   2.908  1.00  0.00           H  
HETATM  174  H74 UNL     1      -1.198  -6.491   4.703  1.00  0.00           H  
HETATM  175  H75 UNL     1      -0.609  -4.889   5.118  1.00  0.00           H  
HETATM  176  H76 UNL     1      -3.261  -6.078   6.154  1.00  0.00           H  
HETATM  177  H77 UNL     1      -1.672  -6.142   6.896  1.00  0.00           H  
HETATM  178  H78 UNL     1      -1.562  -3.785   7.306  1.00  0.00           H  
HETATM  179  H79 UNL     1      -3.082  -4.427   7.916  1.00  0.00           H  
HETATM  180  H80 UNL     1      -3.974  -2.593   6.981  1.00  0.00           H  
HETATM  181  H81 UNL     1      -4.094  -3.564   5.529  1.00  0.00           H  
HETATM  182  H82 UNL     1      -2.692  -2.373   5.805  1.00  0.00           H  
HETATM  183  H83 UNL     1       1.702   3.923   0.015  1.00  0.00           H  
HETATM  184  H84 UNL     1       0.857   4.744  -1.388  1.00  0.00           H  
HETATM  185  H85 UNL     1       2.485   4.370  -2.918  1.00  0.00           H  
HETATM  186  H86 UNL     1       3.447   3.237  -1.962  1.00  0.00           H  
HETATM  187  H87 UNL     1       3.690   5.302  -0.290  1.00  0.00           H  
HETATM  188  H88 UNL     1       2.928   6.238  -1.607  1.00  0.00           H  
HETATM  189  H89 UNL     1       4.658   5.758  -3.197  1.00  0.00           H  
HETATM  190  H90 UNL     1       5.402   4.559  -2.107  1.00  0.00           H  
HETATM  191  H91 UNL     1       5.009   7.597  -1.704  1.00  0.00           H  
HETATM  192  H92 UNL     1       5.879   6.503  -0.481  1.00  0.00           H  
HETATM  193  H93 UNL     1       6.839   6.984  -3.345  1.00  0.00           H  
HETATM  194  H94 UNL     1       7.501   5.866  -2.102  1.00  0.00           H  
HETATM  195  H95 UNL     1       7.184   8.885  -1.884  1.00  0.00           H  
HETATM  196  H96 UNL     1       7.816   7.750  -0.579  1.00  0.00           H  
HETATM  197  H97 UNL     1       9.008   8.251  -3.466  1.00  0.00           H  
HETATM  198  H98 UNL     1      11.123   7.909  -2.462  1.00  0.00           H  
HETATM  199  H99 UNL     1      11.228   8.257  -0.072  1.00  0.00           H  
HETATM  200  HA0 UNL     1       9.601   7.689   0.249  1.00  0.00           H  
HETATM  201  HA1 UNL     1      12.082   6.112  -0.870  1.00  0.00           H  
HETATM  202  HA2 UNL     1      11.266   4.246   0.177  1.00  0.00           H  
HETATM  203  HA3 UNL     1       8.741   6.031   0.809  1.00  0.00           H  
HETATM  204  HA4 UNL     1       8.737   4.304   0.455  1.00  0.00           H  
HETATM  205  HA5 UNL     1      10.155   5.514   2.905  1.00  0.00           H  
HETATM  206  HA6 UNL     1       8.500   4.873   2.862  1.00  0.00           H  
HETATM  207  HA7 UNL     1       9.557   2.635   1.993  1.00  0.00           H  
HETATM  208  HA8 UNL     1      11.124   3.458   2.089  1.00  0.00           H  
HETATM  209  HA9 UNL     1      10.813   2.049   4.051  1.00  0.00           H  
HETATM  210  HB0 UNL     1      11.001   3.773   4.445  1.00  0.00           H  
HETATM  211  HB1 UNL     1       8.163   3.463   4.313  1.00  0.00           H  
HETATM  212  HB2 UNL     1       8.768   1.932   4.981  1.00  0.00           H  
HETATM  213  HB3 UNL     1       9.234   3.453   5.788  1.00  0.00           H  
HETATM  214  HB4 UNL     1       3.443   1.130  -4.877  1.00  0.00           H  
HETATM  215  HB5 UNL     1       3.675   0.840  -3.164  1.00  0.00           H  
HETATM  216  HB6 UNL     1       5.794   1.328  -5.348  1.00  0.00           H  
HETATM  217  HB7 UNL     1       5.271   2.487  -4.139  1.00  0.00           H  
HETATM  218  HB8 UNL     1       6.809  -0.081  -3.572  1.00  0.00           H  
HETATM  219  HB9 UNL     1       7.570   1.476  -3.886  1.00  0.00           H  
HETATM  220  HC0 UNL     1       7.705   1.039  -1.654  1.00  0.00           H  
HETATM  221  HC1 UNL     1       6.738   2.478  -1.931  1.00  0.00           H  
HETATM  222  HC2 UNL     1       4.696   1.220  -1.223  1.00  0.00           H  
HETATM  223  HC3 UNL     1       5.770  -0.275  -0.938  1.00  0.00           H  
HETATM  224  HC4 UNL     1       7.159   0.935   0.551  1.00  0.00           H  
HETATM  225  HC5 UNL     1       6.208   2.471   0.296  1.00  0.00           H  
HETATM  226  HC6 UNL     1       5.697   1.253   2.407  1.00  0.00           H  
HETATM  227  HC7 UNL     1       5.318  -0.198   1.489  1.00  0.00           H  
HETATM  228  HC8 UNL     1       3.391   0.943   0.304  1.00  0.00           H  
HETATM  229  HC9 UNL     1       2.169   2.416   1.636  1.00  0.00           H  
HETATM  230  HD0 UNL     1       4.723   2.506   3.488  1.00  0.00           H  
HETATM  231  HD1 UNL     1       3.869   3.917   2.912  1.00  0.00           H  
HETATM  232  HD2 UNL     1       2.676   1.594   4.687  1.00  0.00           H  
HETATM  233  HD3 UNL     1       1.591   3.390   5.809  1.00  0.00           H  
HETATM  234  HD4 UNL     1       1.277   5.411   4.467  1.00  0.00           H  
HETATM  235  HD5 UNL     1       2.946   5.287   3.711  1.00  0.00           H  
HETATM  236  HD6 UNL     1       3.823   5.316   6.166  1.00  0.00           H  
HETATM  237  HD7 UNL     1       2.174   5.728   6.617  1.00  0.00           H  
HETATM  238  HD8 UNL     1       4.002   7.452   4.835  1.00  0.00           H  
HETATM  239  HD9 UNL     1       3.594   7.668   6.531  1.00  0.00           H  
HETATM  240  HE0 UNL     1       1.271   8.070   6.090  1.00  0.00           H  
HETATM  241  HE1 UNL     1       2.298   9.242   5.258  1.00  0.00           H  
HETATM  242  HE2 UNL     1       0.277   7.482   4.096  1.00  0.00           H  
HETATM  243  HE3 UNL     1       1.091   8.904   3.426  1.00  0.00           H  
HETATM  244  HE4 UNL     1       1.920   7.318   3.246  1.00  0.00           H  
CONECT    1    2  101  102  103
CONECT    2    3  104  105
CONECT    3    4  106  107
CONECT    4    5  108  109
CONECT    5    6  110  111
CONECT    6    7    7  112
CONECT    7    8  113
CONECT    8    9  114  115
CONECT    9   10   10  116
CONECT   10   11  117
CONECT   11   12  118  119
CONECT   12   13  120  121
CONECT   13   14  122  123
CONECT   14   15  124  125
CONECT   15   16  126  127
CONECT   16   17  128  129
CONECT   17   18  130  131
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  132  133
CONECT   22   23   81  134
CONECT   23   24  135  136
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  137
CONECT   28   29
CONECT   29   30  138  139
CONECT   30   31   32  140
CONECT   31  141
CONECT   32   33  142  143
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  144
CONECT   37   38
CONECT   38   39  145  146
CONECT   39   40   61  147
CONECT   40   41  148  149
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  150  151
CONECT   45   46  152  153
CONECT   46   47  154  155
CONECT   47   48  156  157
CONECT   48   49  158  159
CONECT   49   50  160  161
CONECT   50   51  162  163
CONECT   51   52   52  164
CONECT   52   53  165
CONECT   53   54  166  167
CONECT   54   55  168  169
CONECT   55   56  170  171
CONECT   56   57  172  173
CONECT   57   58  174  175
CONECT   58   59  176  177
CONECT   59   60  178  179
CONECT   60  180  181  182
CONECT   61   62
CONECT   62   63   63   64
CONECT   64   65  183  184
CONECT   65   66  185  186
CONECT   66   67  187  188
CONECT   67   68  189  190
CONECT   68   69  191  192
CONECT   69   70  193  194
CONECT   70   71  195  196
CONECT   71   72   72  197
CONECT   72   73  198
CONECT   73   74  199  200
CONECT   74   75   75  201
CONECT   75   76  202
CONECT   76   77  203  204
CONECT   77   78  205  206
CONECT   78   79  207  208
CONECT   79   80  209  210
CONECT   80  211  212  213
CONECT   81   82
CONECT   82   83   83   84
CONECT   84   85  214  215
CONECT   85   86  216  217
CONECT   86   87  218  219
CONECT   87   88  220  221
CONECT   88   89  222  223
CONECT   89   90  224  225
CONECT   90   91  226  227
CONECT   91   92   92  228
CONECT   92   93  229
CONECT   93   94  230  231
CONECT   94   95   95  232
CONECT   95   96  233
CONECT   96   97  234  235
CONECT   97   98  236  237
CONECT   98   99  238  239
CONECT   99  100  240  241
CONECT  100  242  243  244
END
Download

SMILES for HMDB0058535 (CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
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INCHI for HMDB0058535 (CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,23-25,27-28,33-40,75-77,82H,5-20,22,26,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t75-,76-,77-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cardiolipin(72:7)HMDB
1'-[1-Oleoyl-2-linoleoyl-sn-glycero-3-phospho],3'-[1,2-dilinoleoyl-rac-glycero-3-phospho]-glycerolHMDB
CL(72:7)HMDB
CL(18:1/18:2/18:2/18:2)HMDB
Cardiolipin(18:1/18:2/18:2/18:2)HMDB
1'-[1-(9Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1,2-di(9Z,12Z-octadecadienoyl)-rac-glycero-3-phospho]-glycerolHMDB
CL(1'-[18:1(9Z)/18:2(9Z,12Z)],3'-[18:2(9Z,12Z)/18:2(9Z,12Z)])HMDB
CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC81H144O17P2
Average Molecular Weight1451.974
Monoisotopic Molecular Weight1450.987877173
IUPAC Name[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid
Traditional Name(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,23-25,27-28,33-40,75-77,82H,5-20,22,26,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t75-,76-,77-/m1/s1
InChI KeyCJFIOCNNTPRDJE-WZRFAJGFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoglycerophosphoglycerols
Direct ParentCardiolipins
Alternative Parents
Substituents
  • Cardiolipin
  • Tetracarboxylic acid or derivatives
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.5e-05 g/LALOGPS
logP9.25ALOGPS
logP24.74ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area236.95 ŲChemAxon
Rotatable Bond Count79ChemAxon
Refractivity414.73 m³·mol⁻¹ChemAxon
Polarizability170.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+367.55930932474
DeepCCS[M-H]-365.66430932474
DeepCCS[M-2H]-398.930932474
DeepCCS[M+Na]+373.91930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 10V, Negative-QTOFsplash10-00di-0030000900-b76ebce6d790941d56042017-10-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 20V, Negative-QTOFsplash10-00di-0030310900-e6ba54edf61a77dc535e2017-10-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 40V, Negative-QTOFsplash10-017i-0090600000-1764f930028fc44316a32017-10-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 10V, Positive-QTOFsplash10-00os-0591503413-e7aac675989be07d95f32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 20V, Positive-QTOFsplash10-016r-0192202322-285138cb672e6ddd64482017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 40V, Positive-QTOFsplash10-0699-1097507603-eabc78dbc60ec846110b2017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB033544
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118702568
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Schlame M, Ren M, Xu Y, Greenberg ML, Haller I: Molecular symmetry in mitochondrial cardiolipins. Chem Phys Lipids. 2005 Dec;138(1-2):38-49. Epub 2005 Sep 7. [PubMed:16226238 ]
  2. Schlame M, Ren M: Barth syndrome, a human disorder of cardiolipin metabolism. FEBS Lett. 2006 Oct 9;580(23):5450-5. Epub 2006 Jul 17. [PubMed:16973164 ]
  3. Hauff KD, Hatch GM: Cardiolipin metabolism and Barth Syndrome. Prog Lipid Res. 2006 Mar;45(2):91-101. Epub 2006 Jan 18. [PubMed:16442164 ]