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Showing metabocard for CL(i-12:0/i-12:0/i-13:0/i-15:0) (HMDB0086162)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-05-13 04:41:37 UTC
Update Date2021-09-14 15:10:23 UTC
HMDB IDHMDB0086162
Secondary Accession Numbers
  • HMDB86162
Metabolite Identification
Common NameCL(i-12:0/i-12:0/i-13:0/i-15:0)
DescriptionCL(i-12:0/i-12:0/i-13:0/i-15:0) 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(i-12:0/i-12:0/i-13:0/i-15:0) contains two chains of 10-methylundecanoic acid at the C1 and C2 positions, one chain of 11-methyldodecanoic acid at the C3 position, one chain of 13-methyltetradecanoic acid at the C4 position 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?1563869997
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0086162 (CL(i-12:0/i-12:0/i-13:0/i-15:0))

1'-[1,2-di10-methylundecanoyl-sn-glycero-3-phospho],3'-[1-11-methyldodecanoyl,2-13-methyltetradecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-12:0/i-12:0/i-13:0/i-15:0)
  Mrv1652308091907592D          

 83 82  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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M  END
Download

3D MOL for HMDB0086162 (CL(i-12:0/i-12:0/i-13:0/i-15:0))

HMDB0086162
     RDKit          3D
CL(i-12:0/i-12:0/i-13:0/i-15:0)
198197  0  0  0  0  0  0  0  0999 V2000
   -4.5809    5.2273    4.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    5.3587    3.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    6.8098    3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    5.0361    3.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    3.6182    3.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    3.3387    3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.9587    4.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.8666    3.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -0.4967    4.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -0.8470    4.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.8956    2.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -1.9401    1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.8944    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -2.9314   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -3.0627   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -3.6307   -1.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -2.6598   -2.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -2.8875   -3.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2076   -1.5244   -4.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.8017   -3.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    0.4757   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    1.0437   -4.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    1.2344   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    0.3490   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.9918    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.0006    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    0.4352    2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.7361    3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    2.0470    4.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.3171    4.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5111    4.6337    3.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1848   -3.6328   -4.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -4.8452   -4.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -5.7561   -5.8349 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4797   -7.0600   -5.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -6.1429   -6.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -4.9691   -6.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -4.2855   -5.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -3.5392   -6.3937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0176   -4.4657   -7.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -2.6350   -5.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -1.8380   -6.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -0.8394   -4.8092 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1119   -0.8121   -4.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    0.7135   -5.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -1.3009   -3.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -0.2457   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.6166   -1.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2941    0.5844   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0086162 (CL(i-12:0/i-12:0/i-13:0/i-15:0))

1'-[1,2-di10-methylundecanoyl-sn-glycero-3-phospho],3'-[1-11-methyldodecanoyl,2-13-methyltetradecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-12:0/i-12:0/i-13:0/i-15:0)
  Mrv1652308091907592D          

 83 82  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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   17.7512   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0086162

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C61H118O17P2/c1-51(2)37-29-21-13-10-9-11-15-27-35-43-60(65)77-56(47-71-58(63)41-33-25-16-12-14-22-30-38-52(3)4)49-75-79(67,68)73-45-55(62)46-74-80(69,70)76-50-57(78-61(66)44-36-28-20-18-24-32-40-54(7)8)48-72-59(64)42-34-26-19-17-23-31-39-53(5)6/h51-57,62H,9-50H2,1-8H3,(H,67,68)(H,69,70)/t55-,56-,57-/m1/s1

> <INCHI_KEY>
MLFFORNBGKQAJW-WRLKWCGOSA-N

> <FORMULA>
C61H118O17P2

> <MOLECULAR_WEIGHT>
1185.546

> <EXACT_MASS>
1184.784426336

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
198

> <JCHEM_AVERAGE_POLARIZABILITY>
137.7829361233485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(10-methylundecanoyl)oxy]propoxy][(2R)-2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
17.748094806666664

> <ALOGPS_LOGS>
-6.91

> <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>
314.6801000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
62

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(10-methylundecanoyl)oxy]propoxy((2R)-2-hydroxy-3-{[hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0086162 (CL(i-12:0/i-12:0/i-13:0/i-15:0))

HMDB0086162
     RDKit          3D
CL(i-12:0/i-12:0/i-13:0/i-15:0)
198197  0  0  0  0  0  0  0  0999 V2000
   -4.5809    5.2273    4.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    5.3587    3.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    6.8098    3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    5.0361    3.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    3.6182    3.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    3.3387    3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.9587    4.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.8666    3.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -0.4967    4.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -0.8470    4.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.8956    2.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8221   -0.8017   -3.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    0.4757   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    1.0437   -4.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    1.2344   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    0.3490   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.9918    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.0006    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    0.4352    2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.7361    3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    2.0470    4.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.3171    4.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.5125    4.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111    4.6337    3.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3035    4.8160    5.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    5.8794    2.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -3.6328   -4.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -4.8452   -4.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -5.7561   -5.8349 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4797   -7.0600   -5.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -6.1429   -6.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -4.9691   -6.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -4.2855   -5.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -3.5392   -6.3937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0176   -4.4657   -7.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -2.6350   -5.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -1.8380   -6.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -0.8394   -4.8092 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1119   -0.8121   -4.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    0.7135   -5.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -1.3009   -3.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -0.2457   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.6166   -1.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
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HEADER    PROTEIN                                 09-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1'-[1,2-di10-methylundecanoyl-sn-glycero-3-phospho
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-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      46.176  -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      43.205 -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      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      29.718 -10.615   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.133 -12.139   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      45.133 -13.579   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      43.800 -11.367   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.467 -12.139   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.133 -11.367   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.801 -12.139   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.468 -11.367   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.135 -12.139   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.802 -11.367   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.469 -12.139   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.136 -11.367   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.803 -12.139   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.803 -10.599   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.840 -17.572   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      39.840 -16.132   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      38.507 -18.343   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.174 -17.572   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.841 -18.343   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.508 -17.572   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.175 -18.343   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.842 -17.572   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.509 -18.343   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.176 -17.572   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      27.843 -18.343   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.510 -17.572   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.177 -18.343   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      25.177 -16.804   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      41.872 -20.688   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      41.872 -22.128   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      40.539 -19.917   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      39.206 -20.688   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      37.873 -19.917   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      36.540 -20.688   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      35.207 -19.917   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      33.874 -20.688   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      32.541 -19.917   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      31.208 -20.688   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      29.875 -19.917   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      28.542 -20.688   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      27.209 -19.917   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      25.876 -20.688   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      24.543 -19.917   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      24.543 -21.457   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   41                                                       
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   54                                                       
CONECT   23   19   68                                                       
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   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   13   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   22   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   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   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   23   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   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   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  164    0
END
Download

3D PDB for HMDB0086162 (CL(i-12:0/i-12:0/i-13:0/i-15:0))

COMPND    HMDB0086162
HETATM    1  C1  UNL     1      -4.581   5.227   4.843  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.049   5.359   3.430  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.202   6.810   3.039  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.558   5.036   3.397  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.331   3.618   3.885  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.851   3.339   3.858  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.556   1.959   4.342  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.180   0.867   3.514  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.878  -0.497   4.071  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.564  -0.847   4.165  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.333  -0.896   2.894  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.814  -1.940   1.913  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.756  -1.894   0.708  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.280  -2.931  -0.278  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.106  -3.063  -1.473  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.248  -3.631  -1.296  1.00  0.00           O  
HETATM   17  O2  UNL     1       1.822  -2.660  -2.758  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.759  -2.888  -3.775  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.208  -1.524  -4.276  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.822  -0.802  -3.228  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.331   0.476  -3.374  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.246   1.044  -4.489  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.985   1.234  -2.275  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.936   0.349  -1.050  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.615   0.992   0.155  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.481  -0.001   1.287  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.127   0.435   2.555  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.542   1.736   3.059  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.301   2.047   4.349  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.850   3.317   4.977  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.049   4.512   4.070  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.511   4.634   3.738  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.303   4.816   5.010  1.00  0.00           C  
HETATM   34  C30 UNL     1       7.720   5.879   2.892  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.185  -3.633  -4.967  1.00  0.00           C  
HETATM   36  O5  UNL     1       1.665  -4.845  -4.620  1.00  0.00           O  
HETATM   37  P1  UNL     1       0.993  -5.756  -5.835  1.00  0.00           P  
HETATM   38  O6  UNL     1       0.480  -7.060  -5.246  1.00  0.00           O  
HETATM   39  O7  UNL     1       2.152  -6.143  -6.997  1.00  0.00           O  
HETATM   40  O8  UNL     1      -0.289  -4.969  -6.610  1.00  0.00           O  
HETATM   41  C32 UNL     1      -1.083  -4.286  -5.697  1.00  0.00           C  
HETATM   42  C33 UNL     1      -2.214  -3.539  -6.394  1.00  0.00           C  
HETATM   43  O9  UNL     1      -3.018  -4.466  -7.034  1.00  0.00           O  
HETATM   44  C34 UNL     1      -2.929  -2.635  -5.454  1.00  0.00           C  
HETATM   45  O10 UNL     1      -3.914  -1.838  -6.008  1.00  0.00           O  
HETATM   46  P2  UNL     1      -4.605  -0.839  -4.809  1.00  0.00           P  
HETATM   47  O11 UNL     1      -6.112  -0.812  -4.901  1.00  0.00           O  
HETATM   48  O12 UNL     1      -4.012   0.714  -5.118  1.00  0.00           O  
HETATM   49  O13 UNL     1      -4.061  -1.301  -3.279  1.00  0.00           O  
HETATM   50  C35 UNL     1      -3.403  -0.246  -2.649  1.00  0.00           C  
HETATM   51  C36 UNL     1      -2.923  -0.617  -1.286  1.00  0.00           C  
HETATM   52  C37 UNL     1      -2.294   0.584  -0.598  1.00  0.00           C  
HETATM   53  O14 UNL     1      -1.114   0.997  -1.294  1.00  0.00           O  
HETATM   54  C38 UNL     1      -0.388   2.066  -0.799  1.00  0.00           C  
HETATM   55  O15 UNL     1      -0.859   2.622   0.256  1.00  0.00           O  
HETATM   56  C39 UNL     1       0.855   2.580  -1.391  1.00  0.00           C  
HETATM   57  C40 UNL     1       0.760   2.686  -2.867  1.00  0.00           C  
HETATM   58  C41 UNL     1      -0.363   3.666  -3.221  1.00  0.00           C  
HETATM   59  C42 UNL     1      -0.399   3.744  -4.716  1.00  0.00           C  
HETATM   60  C43 UNL     1      -1.440   4.689  -5.206  1.00  0.00           C  
HETATM   61  C44 UNL     1      -2.795   4.261  -4.741  1.00  0.00           C  
HETATM   62  C45 UNL     1      -3.887   5.200  -5.253  1.00  0.00           C  
HETATM   63  C46 UNL     1      -5.192   4.660  -4.701  1.00  0.00           C  
HETATM   64  C47 UNL     1      -6.367   5.494  -5.141  1.00  0.00           C  
HETATM   65  C48 UNL     1      -6.257   6.919  -4.686  1.00  0.00           C  
HETATM   66  C49 UNL     1      -7.619   4.890  -4.558  1.00  0.00           C  
HETATM   67  O16 UNL     1      -4.016  -1.037  -0.452  1.00  0.00           O  
HETATM   68  C50 UNL     1      -3.927  -2.235   0.231  1.00  0.00           C  
HETATM   69  O17 UNL     1      -2.826  -2.867   0.060  1.00  0.00           O  
HETATM   70  C51 UNL     1      -4.901  -2.869   1.106  1.00  0.00           C  
HETATM   71  C52 UNL     1      -4.290  -4.060   1.849  1.00  0.00           C  
HETATM   72  C53 UNL     1      -3.198  -3.617   2.768  1.00  0.00           C  
HETATM   73  C54 UNL     1      -2.602  -4.924   3.403  1.00  0.00           C  
HETATM   74  C55 UNL     1      -1.571  -4.562   4.382  1.00  0.00           C  
HETATM   75  C56 UNL     1      -0.821  -5.654   5.034  1.00  0.00           C  
HETATM   76  C57 UNL     1      -1.491  -6.731   5.750  1.00  0.00           C  
HETATM   77  C58 UNL     1      -2.237  -7.809   5.086  1.00  0.00           C  
HETATM   78  C59 UNL     1      -1.477  -8.793   4.267  1.00  0.00           C  
HETATM   79  C60 UNL     1      -2.446  -9.827   3.653  1.00  0.00           C  
HETATM   80  C61 UNL     1      -0.632  -8.281   3.161  1.00  0.00           C  
HETATM   81  H1  UNL     1      -3.791   5.577   5.552  1.00  0.00           H  
HETATM   82  H2  UNL     1      -5.476   5.868   4.935  1.00  0.00           H  
HETATM   83  H3  UNL     1      -4.784   4.168   5.103  1.00  0.00           H  
HETATM   84  H4  UNL     1      -4.544   4.693   2.710  1.00  0.00           H  
HETATM   85  H5  UNL     1      -3.560   7.036   2.185  1.00  0.00           H  
HETATM   86  H6  UNL     1      -5.260   7.037   2.788  1.00  0.00           H  
HETATM   87  H7  UNL     1      -3.944   7.463   3.908  1.00  0.00           H  
HETATM   88  H8  UNL     1      -2.006   5.750   4.020  1.00  0.00           H  
HETATM   89  H9  UNL     1      -2.239   5.108   2.359  1.00  0.00           H  
HETATM   90  H10 UNL     1      -2.680   3.553   4.940  1.00  0.00           H  
HETATM   91  H11 UNL     1      -2.900   2.922   3.245  1.00  0.00           H  
HETATM   92  H12 UNL     1      -0.369   4.071   4.549  1.00  0.00           H  
HETATM   93  H13 UNL     1      -0.442   3.492   2.829  1.00  0.00           H  
HETATM   94  H14 UNL     1      -0.836   1.881   5.403  1.00  0.00           H  
HETATM   95  H15 UNL     1       0.554   1.785   4.309  1.00  0.00           H  
HETATM   96  H16 UNL     1      -2.285   0.991   3.541  1.00  0.00           H  
HETATM   97  H17 UNL     1      -0.860   0.996   2.472  1.00  0.00           H  
HETATM   98  H18 UNL     1      -1.266  -0.481   5.132  1.00  0.00           H  
HETATM   99  H19 UNL     1      -1.467  -1.249   3.485  1.00  0.00           H  
HETATM  100  H20 UNL     1       0.632  -1.799   4.750  1.00  0.00           H  
HETATM  101  H21 UNL     1       1.043  -0.092   4.853  1.00  0.00           H  
HETATM  102  H22 UNL     1       2.391  -1.080   3.075  1.00  0.00           H  
HETATM  103  H23 UNL     1       1.171   0.076   2.375  1.00  0.00           H  
HETATM  104  H24 UNL     1       0.861  -2.923   2.423  1.00  0.00           H  
HETATM  105  H25 UNL     1      -0.190  -1.706   1.556  1.00  0.00           H  
HETATM  106  H26 UNL     1       1.593  -0.895   0.242  1.00  0.00           H  
HETATM  107  H27 UNL     1       2.804  -2.064   1.016  1.00  0.00           H  
HETATM  108  H28 UNL     1       0.200  -2.729  -0.482  1.00  0.00           H  
HETATM  109  H29 UNL     1       1.315  -3.910   0.263  1.00  0.00           H  
HETATM  110  H30 UNL     1       3.639  -3.388  -3.374  1.00  0.00           H  
HETATM  111  H31 UNL     1       3.965  -1.620  -5.088  1.00  0.00           H  
HETATM  112  H32 UNL     1       2.332  -0.908  -4.613  1.00  0.00           H  
HETATM  113  H33 UNL     1       4.511   2.210  -2.111  1.00  0.00           H  
HETATM  114  H34 UNL     1       6.051   1.414  -2.546  1.00  0.00           H  
HETATM  115  H35 UNL     1       5.466  -0.582  -1.330  1.00  0.00           H  
HETATM  116  H36 UNL     1       3.878   0.093  -0.843  1.00  0.00           H  
HETATM  117  H37 UNL     1       6.688   1.096  -0.079  1.00  0.00           H  
HETATM  118  H38 UNL     1       5.164   1.965   0.397  1.00  0.00           H  
HETATM  119  H39 UNL     1       5.908  -0.976   0.969  1.00  0.00           H  
HETATM  120  H40 UNL     1       4.391  -0.185   1.411  1.00  0.00           H  
HETATM  121  H41 UNL     1       5.963  -0.341   3.327  1.00  0.00           H  
HETATM  122  H42 UNL     1       7.226   0.574   2.346  1.00  0.00           H  
HETATM  123  H43 UNL     1       4.479   1.613   3.324  1.00  0.00           H  
HETATM  124  H44 UNL     1       5.682   2.538   2.315  1.00  0.00           H  
HETATM  125  H45 UNL     1       6.095   1.215   5.064  1.00  0.00           H  
HETATM  126  H46 UNL     1       7.399   2.032   4.155  1.00  0.00           H  
HETATM  127  H47 UNL     1       6.443   3.474   5.897  1.00  0.00           H  
HETATM  128  H48 UNL     1       4.795   3.210   5.295  1.00  0.00           H  
HETATM  129  H49 UNL     1       5.722   5.413   4.613  1.00  0.00           H  
HETATM  130  H50 UNL     1       5.443   4.404   3.144  1.00  0.00           H  
HETATM  131  H51 UNL     1       7.883   3.760   3.193  1.00  0.00           H  
HETATM  132  H52 UNL     1       9.216   5.385   4.816  1.00  0.00           H  
HETATM  133  H53 UNL     1       8.543   3.805   5.446  1.00  0.00           H  
HETATM  134  H54 UNL     1       7.691   5.352   5.759  1.00  0.00           H  
HETATM  135  H55 UNL     1       6.998   6.677   3.197  1.00  0.00           H  
HETATM  136  H56 UNL     1       8.762   6.238   3.023  1.00  0.00           H  
HETATM  137  H57 UNL     1       7.564   5.698   1.822  1.00  0.00           H  
HETATM  138  H58 UNL     1       1.580  -2.953  -5.559  1.00  0.00           H  
HETATM  139  H59 UNL     1       3.098  -3.834  -5.616  1.00  0.00           H  
HETATM  140  H60 UNL     1       2.119  -5.541  -7.777  1.00  0.00           H  
HETATM  141  H61 UNL     1      -1.525  -5.113  -5.052  1.00  0.00           H  
HETATM  142  H62 UNL     1      -0.548  -3.655  -4.988  1.00  0.00           H  
HETATM  143  H63 UNL     1      -1.789  -2.907  -7.219  1.00  0.00           H  
HETATM  144  H64 UNL     1      -3.888  -4.524  -6.551  1.00  0.00           H  
HETATM  145  H65 UNL     1      -3.481  -3.305  -4.725  1.00  0.00           H  
HETATM  146  H66 UNL     1      -2.231  -2.063  -4.789  1.00  0.00           H  
HETATM  147  H67 UNL     1      -3.058   0.614  -5.359  1.00  0.00           H  
HETATM  148  H68 UNL     1      -2.495  -0.036  -3.274  1.00  0.00           H  
HETATM  149  H69 UNL     1      -3.995   0.679  -2.698  1.00  0.00           H  
HETATM  150  H70 UNL     1      -2.118  -1.356  -1.353  1.00  0.00           H  
HETATM  151  H71 UNL     1      -1.936   0.199   0.386  1.00  0.00           H  
HETATM  152  H72 UNL     1      -2.992   1.398  -0.412  1.00  0.00           H  
HETATM  153  H73 UNL     1       1.721   1.916  -1.123  1.00  0.00           H  
HETATM  154  H74 UNL     1       1.099   3.569  -0.908  1.00  0.00           H  
HETATM  155  H75 UNL     1       1.690   3.111  -3.312  1.00  0.00           H  
HETATM  156  H76 UNL     1       0.594   1.716  -3.368  1.00  0.00           H  
HETATM  157  H77 UNL     1      -1.337   3.227  -2.877  1.00  0.00           H  
HETATM  158  H78 UNL     1      -0.228   4.612  -2.703  1.00  0.00           H  
HETATM  159  H79 UNL     1       0.613   4.080  -5.044  1.00  0.00           H  
HETATM  160  H80 UNL     1      -0.520   2.714  -5.105  1.00  0.00           H  
HETATM  161  H81 UNL     1      -1.454   4.656  -6.320  1.00  0.00           H  
HETATM  162  H82 UNL     1      -1.250   5.736  -4.903  1.00  0.00           H  
HETATM  163  H83 UNL     1      -2.852   4.306  -3.629  1.00  0.00           H  
HETATM  164  H84 UNL     1      -2.997   3.235  -5.043  1.00  0.00           H  
HETATM  165  H85 UNL     1      -3.925   5.098  -6.359  1.00  0.00           H  
HETATM  166  H86 UNL     1      -3.711   6.238  -4.982  1.00  0.00           H  
HETATM  167  H87 UNL     1      -5.120   4.696  -3.597  1.00  0.00           H  
HETATM  168  H88 UNL     1      -5.329   3.635  -5.039  1.00  0.00           H  
HETATM  169  H89 UNL     1      -6.447   5.486  -6.249  1.00  0.00           H  
HETATM  170  H90 UNL     1      -5.970   6.981  -3.606  1.00  0.00           H  
HETATM  171  H91 UNL     1      -7.220   7.423  -4.850  1.00  0.00           H  
HETATM  172  H92 UNL     1      -5.502   7.477  -5.299  1.00  0.00           H  
HETATM  173  H93 UNL     1      -7.709   3.825  -4.868  1.00  0.00           H  
HETATM  174  H94 UNL     1      -8.529   5.466  -4.804  1.00  0.00           H  
HETATM  175  H95 UNL     1      -7.561   4.892  -3.441  1.00  0.00           H  
HETATM  176  H96 UNL     1      -5.225  -2.165   1.910  1.00  0.00           H  
HETATM  177  H97 UNL     1      -5.802  -3.243   0.610  1.00  0.00           H  
HETATM  178  H98 UNL     1      -4.007  -4.805   1.105  1.00  0.00           H  
HETATM  179  H99 UNL     1      -5.116  -4.466   2.478  1.00  0.00           H  
HETATM  180  HA0 UNL     1      -2.337  -3.140   2.302  1.00  0.00           H  
HETATM  181  HA1 UNL     1      -3.630  -3.021   3.575  1.00  0.00           H  
HETATM  182  HA2 UNL     1      -3.451  -5.433   3.915  1.00  0.00           H  
HETATM  183  HA3 UNL     1      -2.221  -5.538   2.592  1.00  0.00           H  
HETATM  184  HA4 UNL     1      -1.971  -3.854   5.181  1.00  0.00           H  
HETATM  185  HA5 UNL     1      -0.813  -3.884   3.845  1.00  0.00           H  
HETATM  186  HA6 UNL     1      -0.019  -6.059   4.330  1.00  0.00           H  
HETATM  187  HA7 UNL     1      -0.118  -5.151   5.818  1.00  0.00           H  
HETATM  188  HA8 UNL     1      -0.779  -7.256   6.489  1.00  0.00           H  
HETATM  189  HA9 UNL     1      -2.230  -6.243   6.472  1.00  0.00           H  
HETATM  190  HB0 UNL     1      -2.664  -8.446   5.956  1.00  0.00           H  
HETATM  191  HB1 UNL     1      -3.181  -7.505   4.575  1.00  0.00           H  
HETATM  192  HB2 UNL     1      -0.844  -9.446   4.972  1.00  0.00           H  
HETATM  193  HB3 UNL     1      -2.982 -10.376   4.437  1.00  0.00           H  
HETATM  194  HB4 UNL     1      -1.829 -10.498   3.006  1.00  0.00           H  
HETATM  195  HB5 UNL     1      -3.117  -9.274   2.963  1.00  0.00           H  
HETATM  196  HB6 UNL     1       0.443  -8.184   3.499  1.00  0.00           H  
HETATM  197  HB7 UNL     1      -0.981  -7.380   2.656  1.00  0.00           H  
HETATM  198  HB8 UNL     1      -0.565  -9.047   2.316  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3    4   84
CONECT    3   85   86   87
CONECT    4    5   88   89
CONECT    5    6   90   91
CONECT    6    7   92   93
CONECT    7    8   94   95
CONECT    8    9   96   97
CONECT    9   10   98   99
CONECT   10   11  100  101
CONECT   11   12  102  103
CONECT   12   13  104  105
CONECT   13   14  106  107
CONECT   14   15  108  109
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   35  110
CONECT   19   20  111  112
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24  113  114
CONECT   24   25  115  116
CONECT   25   26  117  118
CONECT   26   27  119  120
CONECT   27   28  121  122
CONECT   28   29  123  124
CONECT   29   30  125  126
CONECT   30   31  127  128
CONECT   31   32  129  130
CONECT   32   33   34  131
CONECT   33  132  133  134
CONECT   34  135  136  137
CONECT   35   36  138  139
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  140
CONECT   40   41
CONECT   41   42  141  142
CONECT   42   43   44  143
CONECT   43  144
CONECT   44   45  145  146
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  147
CONECT   49   50
CONECT   50   51  148  149
CONECT   51   52   67  150
CONECT   52   53  151  152
CONECT   53   54
CONECT   54   55   55   56
CONECT   56   57  153  154
CONECT   57   58  155  156
CONECT   58   59  157  158
CONECT   59   60  159  160
CONECT   60   61  161  162
CONECT   61   62  163  164
CONECT   62   63  165  166
CONECT   63   64  167  168
CONECT   64   65   66  169
CONECT   65  170  171  172
CONECT   66  173  174  175
CONECT   67   68
CONECT   68   69   69   70
CONECT   70   71  176  177
CONECT   71   72  178  179
CONECT   72   73  180  181
CONECT   73   74  182  183
CONECT   74   75  184  185
CONECT   75   76  186  187
CONECT   76   77  188  189
CONECT   77   78  190  191
CONECT   78   79   80  192
CONECT   79  193  194  195
CONECT   80  196  197  198
END
Download

SMILES for HMDB0086162 (CL(i-12:0/i-12:0/i-13:0/i-15:0))

[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
Download

INCHI for HMDB0086162 (CL(i-12:0/i-12:0/i-13:0/i-15:0))

InChI=1S/C61H118O17P2/c1-51(2)37-29-21-13-10-9-11-15-27-35-43-60(65)77-56(47-71-58(63)41-33-25-16-12-14-22-30-38-52(3)4)49-75-79(67,68)73-45-55(62)46-74-80(69,70)76-50-57(78-61(66)44-36-28-20-18-24-32-40-54(7)8)48-72-59(64)42-34-26-19-17-23-31-39-53(5)6/h51-57,62H,9-50H2,1-8H3,(H,67,68)(H,69,70)/t55-,56-,57-/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
CL(i-12:0/i-12:0/i-13:0/i-15:0)SMPDB
CL(52:0)SMPDB, HMDB
Cardiolipin(i-12:0/i-12:0/i-13:0/i-15:0)SMPDB, HMDB
Cardiolipin(52:0)SMPDB, HMDB
1'-[1,2-diisododecanoyl-rac-glycero-3-phospho],3'-[1,2-diisotridecanoyl-rac-glycero-3-phospho]-glycerolLipid Annotator, HMDB
CL(i-12:0/i-12:0/i-13:0/i-13:0)Lipid Annotator, HMDB
CL(50:0)Lipid Annotator, HMDB
CL(1'-[i-12:0/i-12:0],3'-[i-13:0/i-13:0])Lipid Annotator, HMDB
Cardiolipin(i-12:0/i-12:0/i-13:0/i-13:0)Lipid Annotator, HMDB
Cardiolipin(50:0)Lipid Annotator, HMDB
Chemical FormulaC61H118O17P2
Average Molecular Weight1185.546
Monoisotopic Molecular Weight1184.784426336
IUPAC Name[(2R)-2,3-bis[(10-methylundecanoyl)oxy]propoxy][(2R)-2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid
Traditional Name(2R)-2,3-bis[(10-methylundecanoyl)oxy]propoxy((2R)-2-hydroxy-3-{[hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C61H118O17P2/c1-51(2)37-29-21-13-10-9-11-15-27-35-43-60(65)77-56(47-71-58(63)41-33-25-16-12-14-22-30-38-52(3)4)49-75-79(67,68)73-45-55(62)46-74-80(69,70)76-50-57(78-61(66)44-36-28-20-18-24-32-40-54(7)8)48-72-59(64)42-34-26-19-17-23-31-39-53(5)6/h51-57,62H,9-50H2,1-8H3,(H,67,68)(H,69,70)/t55-,56-,57-/m1/s1
InChI KeyMLFFORNBGKQAJW-WRLKWCGOSA-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 effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
logP7.3ALOGPS
logP17.75ChemAxon
logS-6.9ALOGPS
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 Count62ChemAxon
Refractivity314.68 m³·mol⁻¹ChemAxon
Polarizability137.78 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]-348.09130932474
DeepCCS[M-2H]-382.94930932474
DeepCCS[M+Na]+358.87430932474
AllCCS[M+H]+390.332859911
AllCCS[M+H-H2O]+390.932859911
AllCCS[M+NH4]+389.832859911
AllCCS[M+Na]+389.632859911
AllCCS[M-H]-306.332859911
AllCCS[M+Na-2H]-312.132859911
AllCCS[M+HCOO]-318.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(i-12:0/i-12:0/i-13:0/i-15:0) 10V, Negative-QTOFsplash10-0006-0130090000-431168abb2da759f7f212017-10-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(i-12:0/i-12:0/i-13:0/i-15:0) 20V, Negative-QTOFsplash10-0006-0123090000-6fb0c09ae8b755e7aafb2017-10-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(i-12:0/i-12:0/i-13:0/i-15:0) 40V, Negative-QTOFsplash10-01ow-0499010000-ead20460d560e52bcc0f2017-10-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothBarth Syndrome details
Associated Disorders and Diseases
Disease References
3-methylglutaconic aciduria type II, X-linked
  1. 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 ]
Associated OMIM IDs
  • 302060 (3-methylglutaconic aciduria type II, X-linked)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB058126
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131792773
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. Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
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