Hmdb loader

Showing metabocard for CL(16:0/16:0/18:0/18:1(9Z)) (HMDB0056401)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-09 08:20:47 UTC
Update Date2022-11-30 19:10:29 UTC
HMDB IDHMDB0056401
Secondary Accession Numbers
  • HMDB56401
Metabolite Identification
Common NameCL(16:0/16:0/18:0/18:1(9Z))
DescriptionCL(16:0/16:0/18:0/18:1(9Z)) 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(16:0/16:0/18:0/18:1(9Z)) contains two chains of hexadecanoic acid at the C1 and C2 positions, one chain of octadecanoic acid at the C3 position, one chain of (9Z-octadecenoyl) 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?1563865470
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0056401 (CL(16:0/16:0/18:0/18:1(9Z)))

CL(16:0/16:0/18:0/18:1(9Z))
  Mrv1652303302020152D          

 99 98  0  0  1  0            999 V2000
   28.9801   -8.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3984   -7.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9258   -6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4528   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -5.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2253   -7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5639   -7.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6598   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6987   -5.2740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7374   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6210   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7762   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8926   -6.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4795   -6.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8473   -4.8685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9759   -5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8473   -3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9410   -9.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9798   -9.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0186   -9.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9022   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0574   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1458  -10.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7327  -10.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285   -9.3528    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285   -8.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7090  -10.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0617   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0617   -4.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3476   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9194   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2053   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4912   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7770   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0629   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3488   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6347   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9205   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2064   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7782   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1782   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782   -7.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4665   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4865   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0056401 (CL(16:0/16:0/18:0/18:1(9Z)))

HMDB0056401
     RDKit          3D
CL(16:0/16:0/18:0/18:1(9Z))
244243  0  0  0  0  0  0  0  0999 V2000
    9.6593    5.4869    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930    4.0812    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081    3.0639    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6471    1.6821    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024    0.6139   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919   -0.7569    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626   -1.8472   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092   -1.7972    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -2.0221    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -3.0058    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -4.0274    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -3.9775    2.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -4.9670    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -4.8616    2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -5.7809    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -5.5815    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -6.5505    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -6.4955   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -7.6417   -1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -5.4328   -1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -5.6008   -3.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6896   -4.9432   -4.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -3.5344   -4.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -2.8724   -5.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -3.6111   -5.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -1.4236   -5.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -1.1050   -5.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    0.3049   -5.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    1.2974   -4.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.0589   -3.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    2.1898   -2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    3.4939   -2.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    4.5889   -1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    4.3227   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0056401 (CL(16:0/16:0/18:0/18:1(9Z)))

CL(16:0/16:0/18:0/18:1(9Z))
  Mrv1652303302020152D          

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 66 67  1  0  0  0  0
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 70 71  1  0  0  0  0
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 78 79  1  0  0  0  0
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 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
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 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0056401

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C77H148O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h34,36,71-73,78H,5-33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b36-34-/t71-,72+,73+/m0/s1

> <INCHI_KEY>
HYFCNPYHPNEQPO-UTPTUZLBSA-N

> <FORMULA>
C77H148O17P2

> <MOLECULAR_WEIGHT>
1407.962

> <EXACT_MASS>
1407.019177302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
244

> <JCHEM_AVERAGE_POLARIZABILITY>
171.20911282660705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
25.129470064666663

> <ALOGPS_LOGS>
-7.30

> <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>
389.6223

> <JCHEM_ROTATABLE_BOND_COUNT>
81

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0056401 (CL(16:0/16:0/18:0/18:1(9Z)))

HMDB0056401
     RDKit          3D
CL(16:0/16:0/18:0/18:1(9Z))
244243  0  0  0  0  0  0  0  0999 V2000
    9.6593    5.4869    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930    4.0812    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081    3.0639    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6471    1.6821    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024    0.6139   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919   -0.7569    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626   -1.8472   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092   -1.7972    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -2.0221    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -3.0058    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -4.0274    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -3.9775    2.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9433   -5.7809    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6343   -3.5344   -4.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9933    3.7624    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    3.4043    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    3.1404    3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699    2.0215    3.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    1.7078    5.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    1.2854    5.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    0.9904    7.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -5.2314   -3.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -5.3690   -4.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594   -4.9624   -4.6920 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9716   -6.1961   -4.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -3.8555   -3.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958   -4.2235   -6.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -3.3861   -5.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3958   -2.6259   -6.8162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9463   -3.5215   -7.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6005   -1.9165   -6.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1282   -1.0092   -5.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3201   -0.1994   -4.3780 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6883    1.0701   -5.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7360   -1.1125   -4.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7637    0.2597   -2.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6602    0.1808   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8632    0.6080   -0.5901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2859    1.9900   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4207    1.9494   -1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822    1.1666   -1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    0.5362   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    1.0639   -3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    0.1581   -2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.6866   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.3148   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.2966    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -0.4191    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.6855   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.3789    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -1.6909   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -2.6337   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -2.9185   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.8999   -3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885   -4.2201   -3.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -5.2190   -5.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -5.5059   -5.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2895   -1.0648    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9969   -0.4631    2.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3627    0.5845    3.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2891    1.5239    6.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7164    2.9012    5.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0056401 (CL(16:0/16:0/18:0/18:1(9Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CL(16:0/16:0/18:0/18:1(9Z))                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
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HETATM   43  C   UNK     0      24.386  -9.075   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.053  -9.846   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.133 -12.139   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      45.133 -13.579   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      43.800 -11.367   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.467 -12.139   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.133 -11.367   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      39.801 -12.139   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.468 -11.367   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.135 -12.139   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.802 -11.367   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.469 -12.139   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.136 -11.367   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.803 -12.139   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.469 -11.367   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.136 -12.139   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.803 -11.367   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.470 -12.139   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.137 -11.367   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.840 -17.572   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      39.840 -16.132   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      38.507 -18.343   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.174 -17.572   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      35.841 -18.343   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      34.508 -17.572   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      33.175 -18.343   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      31.842 -17.572   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      30.509 -18.343   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      29.176 -17.572   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      27.843 -18.343   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      26.510 -17.572   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      25.177 -18.343   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      23.844 -17.572   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.511 -18.343   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      21.178 -17.572   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      19.845 -18.343   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      18.512 -17.572   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      17.179 -18.343   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      41.872 -20.688   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      41.872 -22.128   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      40.539 -19.917   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      39.206 -20.688   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      37.873 -19.917   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      36.540 -20.688   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      35.207 -19.917   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      33.874 -20.688   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      32.541 -19.917   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      31.208 -20.688   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      29.668 -20.688   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      28.335 -19.917   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      27.002 -20.688   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      25.669 -19.917   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      24.336 -20.688   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      23.003 -19.917   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      21.670 -20.688   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      20.337 -19.917   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      19.004 -20.688   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   45                                                       
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   62                                                       
CONECT   23   19   81                                                       
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                                                            
CONECT   45   13   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   22   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   23   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   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                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  196    0
END
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3D PDB for HMDB0056401 (CL(16:0/16:0/18:0/18:1(9Z)))

COMPND    HMDB0056401
HETATM    1  C1  UNL     1       9.659   5.487   0.507  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.093   4.081   0.745  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.108   3.064   0.210  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.647   1.682   0.498  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.702   0.614  -0.002  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.292  -0.757   0.281  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.363  -1.847  -0.213  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.009  -1.797   0.496  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.140  -2.022   1.932  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.541  -3.006   2.557  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.657  -4.027   1.966  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.265  -3.978   2.622  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.333  -4.967   2.015  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.988  -4.862   2.696  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.943  -5.781   2.167  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.624  -5.582   0.694  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.463  -6.550   0.272  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.866  -6.496  -1.123  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.908  -7.642  -1.723  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.213  -5.433  -1.909  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.607  -5.601  -3.276  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.690  -4.943  -4.229  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.634  -3.534  -4.203  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.271  -2.872  -5.012  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.035  -3.611  -5.729  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.456  -1.424  -5.144  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.850  -1.105  -5.559  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.189   0.305  -5.812  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.929   1.297  -4.759  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.513   1.059  -3.409  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.195   2.190  -2.449  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.811   3.494  -2.811  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.392   4.589  -1.861  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.620   4.323  -0.431  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.006   4.010   0.023  1.00  0.00           C  
HETATM   36  C32 UNL     1       3.993   3.762   1.548  1.00  0.00           C  
HETATM   37  C33 UNL     1       5.386   3.404   1.964  1.00  0.00           C  
HETATM   38  C34 UNL     1       5.475   3.140   3.457  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.570   2.021   3.881  1.00  0.00           C  
HETATM   40  C36 UNL     1       4.607   1.708   5.338  1.00  0.00           C  
HETATM   41  C37 UNL     1       5.936   1.285   5.871  1.00  0.00           C  
HETATM   42  C38 UNL     1       5.844   0.990   7.363  1.00  0.00           C  
HETATM   43  C39 UNL     1      -3.066  -5.231  -3.420  1.00  0.00           C  
HETATM   44  O5  UNL     1      -3.501  -5.369  -4.718  1.00  0.00           O  
HETATM   45  P1  UNL     1      -5.159  -4.962  -4.692  1.00  0.00           P  
HETATM   46  O6  UNL     1      -5.972  -6.196  -4.355  1.00  0.00           O  
HETATM   47  O7  UNL     1      -5.399  -3.855  -3.402  1.00  0.00           O  
HETATM   48  O8  UNL     1      -5.696  -4.224  -6.094  1.00  0.00           O  
HETATM   49  C40 UNL     1      -6.737  -3.386  -5.717  1.00  0.00           C  
HETATM   50  C41 UNL     1      -7.396  -2.626  -6.816  1.00  0.00           C  
HETATM   51  O9  UNL     1      -7.946  -3.522  -7.724  1.00  0.00           O  
HETATM   52  C42 UNL     1      -8.601  -1.917  -6.140  1.00  0.00           C  
HETATM   53  O10 UNL     1      -8.128  -1.009  -5.226  1.00  0.00           O  
HETATM   54  P2  UNL     1      -9.320  -0.199  -4.378  1.00  0.00           P  
HETATM   55  O11 UNL     1      -9.688   1.070  -5.152  1.00  0.00           O  
HETATM   56  O12 UNL     1     -10.736  -1.112  -4.201  1.00  0.00           O  
HETATM   57  O13 UNL     1      -8.764   0.260  -2.876  1.00  0.00           O  
HETATM   58  C43 UNL     1      -9.660   0.181  -1.838  1.00  0.00           C  
HETATM   59  C44 UNL     1      -8.863   0.608  -0.590  1.00  0.00           C  
HETATM   60  C45 UNL     1      -8.286   1.990  -0.850  1.00  0.00           C  
HETATM   61  O14 UNL     1      -7.421   1.949  -1.987  1.00  0.00           O  
HETATM   62  C46 UNL     1      -6.282   1.167  -1.885  1.00  0.00           C  
HETATM   63  O15 UNL     1      -6.074   0.536  -0.792  1.00  0.00           O  
HETATM   64  C47 UNL     1      -5.336   1.064  -3.017  1.00  0.00           C  
HETATM   65  C48 UNL     1      -4.198   0.158  -2.607  1.00  0.00           C  
HETATM   66  C49 UNL     1      -3.418   0.687  -1.439  1.00  0.00           C  
HETATM   67  C50 UNL     1      -2.298  -0.315  -1.057  1.00  0.00           C  
HETATM   68  C51 UNL     1      -1.618   0.297   0.117  1.00  0.00           C  
HETATM   69  C52 UNL     1      -0.491  -0.419   0.730  1.00  0.00           C  
HETATM   70  C53 UNL     1       0.687  -0.686  -0.149  1.00  0.00           C  
HETATM   71  C54 UNL     1       1.762  -1.379   0.674  1.00  0.00           C  
HETATM   72  C55 UNL     1       2.995  -1.691  -0.108  1.00  0.00           C  
HETATM   73  C56 UNL     1       2.773  -2.634  -1.268  1.00  0.00           C  
HETATM   74  C57 UNL     1       4.048  -2.919  -2.012  1.00  0.00           C  
HETATM   75  C58 UNL     1       3.738  -3.900  -3.124  1.00  0.00           C  
HETATM   76  C59 UNL     1       4.988  -4.220  -3.925  1.00  0.00           C  
HETATM   77  C60 UNL     1       4.667  -5.219  -5.029  1.00  0.00           C  
HETATM   78  C61 UNL     1       5.937  -5.506  -5.798  1.00  0.00           C  
HETATM   79  O16 UNL     1      -9.661   0.575   0.584  1.00  0.00           O  
HETATM   80  C62 UNL     1      -9.291  -0.320   1.555  1.00  0.00           C  
HETATM   81  O17 UNL     1      -8.289  -1.065   1.358  1.00  0.00           O  
HETATM   82  C63 UNL     1      -9.997  -0.463   2.835  1.00  0.00           C  
HETATM   83  C64 UNL     1      -9.363   0.584   3.765  1.00  0.00           C  
HETATM   84  C65 UNL     1      -9.878   0.476   5.156  1.00  0.00           C  
HETATM   85  C66 UNL     1      -9.289   1.524   6.054  1.00  0.00           C  
HETATM   86  C67 UNL     1      -9.716   2.901   5.648  1.00  0.00           C  
HETATM   87  C68 UNL     1      -9.174   3.983   6.507  1.00  0.00           C  
HETATM   88  C69 UNL     1      -7.697   4.184   6.498  1.00  0.00           C  
HETATM   89  C70 UNL     1      -7.303   4.591   5.098  1.00  0.00           C  
HETATM   90  C71 UNL     1      -5.799   4.872   5.015  1.00  0.00           C  
HETATM   91  C72 UNL     1      -5.537   5.311   3.586  1.00  0.00           C  
HETATM   92  C73 UNL     1      -4.107   5.664   3.350  1.00  0.00           C  
HETATM   93  C74 UNL     1      -3.166   4.516   3.592  1.00  0.00           C  
HETATM   94  C75 UNL     1      -1.773   5.039   3.305  1.00  0.00           C  
HETATM   95  C76 UNL     1      -0.702   4.020   3.491  1.00  0.00           C  
HETATM   96  C77 UNL     1      -0.904   2.852   2.572  1.00  0.00           C  
HETATM   97  H1  UNL     1       8.600   5.587   0.178  1.00  0.00           H  
HETATM   98  H2  UNL     1      10.270   6.011  -0.264  1.00  0.00           H  
HETATM   99  H3  UNL     1       9.719   6.062   1.452  1.00  0.00           H  
HETATM  100  H4  UNL     1      10.257   3.931   1.845  1.00  0.00           H  
HETATM  101  H5  UNL     1      11.090   3.941   0.285  1.00  0.00           H  
HETATM  102  H6  UNL     1       8.080   3.232   0.519  1.00  0.00           H  
HETATM  103  H7  UNL     1       9.142   3.183  -0.908  1.00  0.00           H  
HETATM  104  H8  UNL     1      10.611   1.584  -0.031  1.00  0.00           H  
HETATM  105  H9  UNL     1       9.848   1.536   1.582  1.00  0.00           H  
HETATM  106  H10 UNL     1       8.571   0.721  -1.105  1.00  0.00           H  
HETATM  107  H11 UNL     1       7.713   0.739   0.482  1.00  0.00           H  
HETATM  108  H12 UNL     1      10.230  -0.831  -0.305  1.00  0.00           H  
HETATM  109  H13 UNL     1       9.542  -0.847   1.335  1.00  0.00           H  
HETATM  110  H14 UNL     1       8.816  -2.832  -0.093  1.00  0.00           H  
HETATM  111  H15 UNL     1       8.174  -1.653  -1.280  1.00  0.00           H  
HETATM  112  H16 UNL     1       6.492  -0.836   0.244  1.00  0.00           H  
HETATM  113  H17 UNL     1       6.411  -2.576   0.023  1.00  0.00           H  
HETATM  114  H18 UNL     1       7.761  -1.342   2.521  1.00  0.00           H  
HETATM  115  H19 UNL     1       6.716  -3.086   3.653  1.00  0.00           H  
HETATM  116  H20 UNL     1       5.483  -3.878   0.901  1.00  0.00           H  
HETATM  117  H21 UNL     1       6.091  -5.038   2.172  1.00  0.00           H  
HETATM  118  H22 UNL     1       3.854  -2.977   2.665  1.00  0.00           H  
HETATM  119  H23 UNL     1       4.461  -4.324   3.680  1.00  0.00           H  
HETATM  120  H24 UNL     1       3.689  -6.025   2.195  1.00  0.00           H  
HETATM  121  H25 UNL     1       3.295  -4.808   0.939  1.00  0.00           H  
HETATM  122  H26 UNL     1       2.212  -5.142   3.778  1.00  0.00           H  
HETATM  123  H27 UNL     1       1.608  -3.827   2.783  1.00  0.00           H  
HETATM  124  H28 UNL     1       0.005  -5.596   2.723  1.00  0.00           H  
HETATM  125  H29 UNL     1       1.207  -6.837   2.379  1.00  0.00           H  
HETATM  126  H30 UNL     1       1.552  -5.655   0.131  1.00  0.00           H  
HETATM  127  H31 UNL     1       0.220  -4.558   0.512  1.00  0.00           H  
HETATM  128  H32 UNL     1      -0.235  -7.586   0.616  1.00  0.00           H  
HETATM  129  H33 UNL     1      -1.380  -6.273   0.891  1.00  0.00           H  
HETATM  130  H34 UNL     1      -1.561  -6.690  -3.475  1.00  0.00           H  
HETATM  131  H35 UNL     1       0.354  -5.300  -3.977  1.00  0.00           H  
HETATM  132  H36 UNL     1      -0.906  -5.213  -5.294  1.00  0.00           H  
HETATM  133  H37 UNL     1       0.095  -0.892  -4.258  1.00  0.00           H  
HETATM  134  H38 UNL     1      -0.219  -1.079  -5.987  1.00  0.00           H  
HETATM  135  H39 UNL     1       2.624  -1.520  -4.876  1.00  0.00           H  
HETATM  136  H40 UNL     1       2.025  -1.674  -6.522  1.00  0.00           H  
HETATM  137  H41 UNL     1       1.668   0.633  -6.743  1.00  0.00           H  
HETATM  138  H42 UNL     1       3.288   0.408  -6.087  1.00  0.00           H  
HETATM  139  H43 UNL     1       0.848   1.546  -4.623  1.00  0.00           H  
HETATM  140  H44 UNL     1       2.370   2.277  -5.121  1.00  0.00           H  
HETATM  141  H45 UNL     1       2.051   0.144  -2.963  1.00  0.00           H  
HETATM  142  H46 UNL     1       3.601   0.863  -3.411  1.00  0.00           H  
HETATM  143  H47 UNL     1       1.086   2.308  -2.465  1.00  0.00           H  
HETATM  144  H48 UNL     1       2.478   1.930  -1.411  1.00  0.00           H  
HETATM  145  H49 UNL     1       2.512   3.827  -3.832  1.00  0.00           H  
HETATM  146  H50 UNL     1       3.933   3.411  -2.739  1.00  0.00           H  
HETATM  147  H51 UNL     1       1.314   4.834  -2.007  1.00  0.00           H  
HETATM  148  H52 UNL     1       2.990   5.486  -2.149  1.00  0.00           H  
HETATM  149  H53 UNL     1       1.908   3.543  -0.032  1.00  0.00           H  
HETATM  150  H54 UNL     1       2.313   5.243   0.165  1.00  0.00           H  
HETATM  151  H55 UNL     1       4.327   3.055  -0.428  1.00  0.00           H  
HETATM  152  H56 UNL     1       4.703   4.833  -0.152  1.00  0.00           H  
HETATM  153  H57 UNL     1       3.226   3.035   1.811  1.00  0.00           H  
HETATM  154  H58 UNL     1       3.723   4.706   2.078  1.00  0.00           H  
HETATM  155  H59 UNL     1       6.074   4.228   1.731  1.00  0.00           H  
HETATM  156  H60 UNL     1       5.718   2.536   1.358  1.00  0.00           H  
HETATM  157  H61 UNL     1       6.516   2.856   3.672  1.00  0.00           H  
HETATM  158  H62 UNL     1       5.264   4.084   3.974  1.00  0.00           H  
HETATM  159  H63 UNL     1       3.511   2.366   3.671  1.00  0.00           H  
HETATM  160  H64 UNL     1       4.695   1.130   3.271  1.00  0.00           H  
HETATM  161  H65 UNL     1       4.246   2.564   5.967  1.00  0.00           H  
HETATM  162  H66 UNL     1       3.879   0.883   5.552  1.00  0.00           H  
HETATM  163  H67 UNL     1       6.321   0.352   5.406  1.00  0.00           H  
HETATM  164  H68 UNL     1       6.727   2.052   5.732  1.00  0.00           H  
HETATM  165  H69 UNL     1       4.952   0.362   7.557  1.00  0.00           H  
HETATM  166  H70 UNL     1       6.725   0.397   7.703  1.00  0.00           H  
HETATM  167  H71 UNL     1       5.755   1.909   7.968  1.00  0.00           H  
HETATM  168  H72 UNL     1      -3.258  -4.179  -3.123  1.00  0.00           H  
HETATM  169  H73 UNL     1      -3.642  -5.950  -2.793  1.00  0.00           H  
HETATM  170  H74 UNL     1      -5.292  -4.327  -2.524  1.00  0.00           H  
HETATM  171  H75 UNL     1      -6.431  -2.716  -4.880  1.00  0.00           H  
HETATM  172  H76 UNL     1      -7.546  -4.028  -5.254  1.00  0.00           H  
HETATM  173  H77 UNL     1      -6.773  -1.857  -7.304  1.00  0.00           H  
HETATM  174  H78 UNL     1      -8.593  -4.089  -7.224  1.00  0.00           H  
HETATM  175  H79 UNL     1      -9.238  -2.678  -5.634  1.00  0.00           H  
HETATM  176  H80 UNL     1      -9.221  -1.414  -6.879  1.00  0.00           H  
HETATM  177  H81 UNL     1     -11.558  -0.569  -4.416  1.00  0.00           H  
HETATM  178  H82 UNL     1     -10.082  -0.818  -1.708  1.00  0.00           H  
HETATM  179  H83 UNL     1     -10.439   0.992  -1.938  1.00  0.00           H  
HETATM  180  H84 UNL     1      -8.078  -0.154  -0.507  1.00  0.00           H  
HETATM  181  H85 UNL     1      -7.626   2.244   0.013  1.00  0.00           H  
HETATM  182  H86 UNL     1      -9.079   2.746  -0.957  1.00  0.00           H  
HETATM  183  H87 UNL     1      -5.809   0.611  -3.915  1.00  0.00           H  
HETATM  184  H88 UNL     1      -4.924   2.025  -3.326  1.00  0.00           H  
HETATM  185  H89 UNL     1      -3.527  -0.083  -3.470  1.00  0.00           H  
HETATM  186  H90 UNL     1      -4.685  -0.835  -2.370  1.00  0.00           H  
HETATM  187  H91 UNL     1      -3.960   1.006  -0.572  1.00  0.00           H  
HETATM  188  H92 UNL     1      -2.908   1.625  -1.841  1.00  0.00           H  
HETATM  189  H93 UNL     1      -2.803  -1.263  -0.880  1.00  0.00           H  
HETATM  190  H94 UNL     1      -1.602  -0.308  -1.900  1.00  0.00           H  
HETATM  191  H95 UNL     1      -2.437   0.471   0.882  1.00  0.00           H  
HETATM  192  H96 UNL     1      -1.308   1.344  -0.180  1.00  0.00           H  
HETATM  193  H97 UNL     1      -0.847  -1.405   1.094  1.00  0.00           H  
HETATM  194  H98 UNL     1      -0.144   0.154   1.619  1.00  0.00           H  
HETATM  195  H99 UNL     1       0.322  -1.368  -0.960  1.00  0.00           H  
HETATM  196  HA0 UNL     1       1.137   0.175  -0.629  1.00  0.00           H  
HETATM  197  HA1 UNL     1       2.005  -0.737   1.516  1.00  0.00           H  
HETATM  198  HA2 UNL     1       1.304  -2.357   0.965  1.00  0.00           H  
HETATM  199  HA3 UNL     1       3.830  -2.053   0.479  1.00  0.00           H  
HETATM  200  HA4 UNL     1       3.329  -0.730  -0.568  1.00  0.00           H  
HETATM  201  HA5 UNL     1       2.319  -3.571  -0.960  1.00  0.00           H  
HETATM  202  HA6 UNL     1       2.082  -2.181  -2.046  1.00  0.00           H  
HETATM  203  HA7 UNL     1       4.693  -3.482  -1.306  1.00  0.00           H  
HETATM  204  HA8 UNL     1       4.516  -2.016  -2.404  1.00  0.00           H  
HETATM  205  HA9 UNL     1       3.434  -4.892  -2.682  1.00  0.00           H  
HETATM  206  HB0 UNL     1       2.889  -3.571  -3.732  1.00  0.00           H  
HETATM  207  HB1 UNL     1       5.754  -4.635  -3.268  1.00  0.00           H  
HETATM  208  HB2 UNL     1       5.297  -3.273  -4.426  1.00  0.00           H  
HETATM  209  HB3 UNL     1       3.914  -4.802  -5.733  1.00  0.00           H  
HETATM  210  HB4 UNL     1       4.230  -6.150  -4.619  1.00  0.00           H  
HETATM  211  HB5 UNL     1       6.336  -6.513  -5.656  1.00  0.00           H  
HETATM  212  HB6 UNL     1       5.770  -5.338  -6.902  1.00  0.00           H  
HETATM  213  HB7 UNL     1       6.758  -4.788  -5.526  1.00  0.00           H  
HETATM  214  HB8 UNL     1     -11.086  -0.254   2.728  1.00  0.00           H  
HETATM  215  HB9 UNL     1      -9.862  -1.491   3.216  1.00  0.00           H  
HETATM  216  HC0 UNL     1      -8.257   0.407   3.688  1.00  0.00           H  
HETATM  217  HC1 UNL     1      -9.545   1.550   3.261  1.00  0.00           H  
HETATM  218  HC2 UNL     1      -9.652  -0.549   5.549  1.00  0.00           H  
HETATM  219  HC3 UNL     1     -10.988   0.571   5.108  1.00  0.00           H  
HETATM  220  HC4 UNL     1      -8.179   1.457   6.024  1.00  0.00           H  
HETATM  221  HC5 UNL     1      -9.675   1.347   7.091  1.00  0.00           H  
HETATM  222  HC6 UNL     1      -9.432   3.056   4.581  1.00  0.00           H  
HETATM  223  HC7 UNL     1     -10.847   2.977   5.658  1.00  0.00           H  
HETATM  224  HC8 UNL     1      -9.493   3.778   7.566  1.00  0.00           H  
HETATM  225  HC9 UNL     1      -9.728   4.924   6.246  1.00  0.00           H  
HETATM  226  HD0 UNL     1      -7.172   3.258   6.828  1.00  0.00           H  
HETATM  227  HD1 UNL     1      -7.404   4.990   7.214  1.00  0.00           H  
HETATM  228  HD2 UNL     1      -7.607   3.851   4.354  1.00  0.00           H  
HETATM  229  HD3 UNL     1      -7.854   5.552   4.886  1.00  0.00           H  
HETATM  230  HD4 UNL     1      -5.554   5.683   5.723  1.00  0.00           H  
HETATM  231  HD5 UNL     1      -5.241   3.967   5.278  1.00  0.00           H  
HETATM  232  HD6 UNL     1      -5.883   4.509   2.906  1.00  0.00           H  
HETATM  233  HD7 UNL     1      -6.180   6.213   3.402  1.00  0.00           H  
HETATM  234  HD8 UNL     1      -3.836   6.517   4.014  1.00  0.00           H  
HETATM  235  HD9 UNL     1      -4.012   5.987   2.272  1.00  0.00           H  
HETATM  236  HE0 UNL     1      -3.457   3.677   2.949  1.00  0.00           H  
HETATM  237  HE1 UNL     1      -3.203   4.204   4.649  1.00  0.00           H  
HETATM  238  HE2 UNL     1      -1.607   5.885   4.023  1.00  0.00           H  
HETATM  239  HE3 UNL     1      -1.692   5.499   2.295  1.00  0.00           H  
HETATM  240  HE4 UNL     1      -0.677   3.631   4.535  1.00  0.00           H  
HETATM  241  HE5 UNL     1       0.272   4.514   3.278  1.00  0.00           H  
HETATM  242  HE6 UNL     1      -0.060   2.766   1.825  1.00  0.00           H  
HETATM  243  HE7 UNL     1      -0.958   1.876   3.098  1.00  0.00           H  
HETATM  244  HE8 UNL     1      -1.827   2.965   1.937  1.00  0.00           H  
CONECT    1    2   97   98   99
CONECT    2    3  100  101
CONECT    3    4  102  103
CONECT    4    5  104  105
CONECT    5    6  106  107
CONECT    6    7  108  109
CONECT    7    8  110  111
CONECT    8    9  112  113
CONECT    9   10   10  114
CONECT   10   11  115
CONECT   11   12  116  117
CONECT   12   13  118  119
CONECT   13   14  120  121
CONECT   14   15  122  123
CONECT   15   16  124  125
CONECT   16   17  126  127
CONECT   17   18  128  129
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   43  130
CONECT   22   23  131  132
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27  133  134
CONECT   27   28  135  136
CONECT   28   29  137  138
CONECT   29   30  139  140
CONECT   30   31  141  142
CONECT   31   32  143  144
CONECT   32   33  145  146
CONECT   33   34  147  148
CONECT   34   35  149  150
CONECT   35   36  151  152
CONECT   36   37  153  154
CONECT   37   38  155  156
CONECT   38   39  157  158
CONECT   39   40  159  160
CONECT   40   41  161  162
CONECT   41   42  163  164
CONECT   42  165  166  167
CONECT   43   44  168  169
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  170
CONECT   48   49
CONECT   49   50  171  172
CONECT   50   51   52  173
CONECT   51  174
CONECT   52   53  175  176
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  177
CONECT   57   58
CONECT   58   59  178  179
CONECT   59   60   79  180
CONECT   60   61  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  197  198
CONECT   72   73  199  200
CONECT   73   74  201  202
CONECT   74   75  203  204
CONECT   75   76  205  206
CONECT   76   77  207  208
CONECT   77   78  209  210
CONECT   78  211  212  213
CONECT   79   80
CONECT   80   81   81   82
CONECT   82   83  214  215
CONECT   83   84  216  217
CONECT   84   85  218  219
CONECT   85   86  220  221
CONECT   86   87  222  223
CONECT   87   88  224  225
CONECT   88   89  226  227
CONECT   89   90  228  229
CONECT   90   91  230  231
CONECT   91   92  232  233
CONECT   92   93  234  235
CONECT   93   94  236  237
CONECT   94   95  238  239
CONECT   95   96  240  241
CONECT   96  242  243  244
END
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SMILES for HMDB0056401 (CL(16:0/16:0/18:0/18:1(9Z)))

[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0056401 (CL(16:0/16:0/18:0/18:1(9Z)))

InChI=1S/C77H148O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h34,36,71-73,78H,5-33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b36-34-/t71-,72+,73+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cardiolipin(68:0)HMDB
CL(16:0/16:0/18:0/18:0)HMDB
1'-[1,2-Dipalmitoyl-rac-glycero-3-phospho],3'-[1,2-distearoyl-rac-glycero-3-phospho]-glycerolHMDB
CL(1'-[16:0/16:0],3'-[18:0/18:0])HMDB
Cardiolipin(16:0/16:0/18:0/18:0)HMDB
1'-[1,2-Dihexadecanoyl-rac-glycero-3-phospho],3'-[1,2-dioctadecanoyl-rac-glycero-3-phospho]-glycerolHMDB
CL(68:0)HMDB
CL(16:0/16:0/18:0/18:1(9Z))Lipid Annotator
Chemical FormulaC77H148O17P2
Average Molecular Weight1407.962
Monoisotopic Molecular Weight1407.019177302
IUPAC Name[(2S)-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name(2S)-3-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C77H148O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h34,36,71-73,78H,5-33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b36-34-/t71-,72+,73+/m0/s1
InChI KeyHYFCNPYHPNEQPO-UTPTUZLBSA-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
Water Solubility7.1e-05 g/LALOGPS
logP8.97ALOGPS
logP25.13ChemAxon
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 Count81ChemAxon
Refractivity389.62 m³·mol⁻¹ChemAxon
Polarizability171.21 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]+392.38830932474
DeepCCS[M-H]-389.59130932474
DeepCCS[M-2H]-424.19530932474
DeepCCS[M+Na]+399.57130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(16:0/16:0/18:0/18:1(9Z)) 10V, Negative-QTOFsplash10-0udi-0040000900-34607fdf3816a49dd8052017-10-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(16:0/16:0/18:0/18:1(9Z)) 20V, Negative-QTOFsplash10-0uxr-0041310900-9b66bfc68e591fba19ed2017-10-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(16:0/16:0/18:0/18:1(9Z)) 40V, Negative-QTOFsplash10-05o0-0092400000-a27201ea273710a717912017-10-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(16:0/16:0/18:0/18:1(9Z)) 10V, Positive-QTOFsplash10-0zml-0954111330-bd68eca9e51e7fd2eaa12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(16:0/16:0/18:0/18:1(9Z)) 20V, Positive-QTOFsplash10-0zfu-0894025440-f87d91d1e02546bd58442017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(16:0/16:0/18:0/18:1(9Z)) 40V, Positive-QTOFsplash10-0pbd-1269124400-18437ca793f74c7be7892017-10-06Wishart 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 IDFDB031429
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118702087
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
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  2. 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 ]
  3. 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 ]
  4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  5. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  6. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  7. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  8. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  9. Schlame M, Ren M: The role of cardiolipin in the structural organization of mitochondrial membranes. Biochim Biophys Acta. 2009 Oct;1788(10):2080-3. doi: 10.1016/j.bbamem.2009.04.019. Epub 2009 May 4. [PubMed:19413994 ]
  10. Hauff KD, Hatch GM: Cardiolipin metabolism and Barth Syndrome. Prog Lipid Res. 2006 Mar;45(2):91-101. Epub 2006 Jan 18. [PubMed:16442164 ]
  11. Schlame M, Rua D, Greenberg ML: The biosynthesis and functional role of cardiolipin. Prog Lipid Res. 2000 May;39(3):257-88. [PubMed:10799718 ]
  12. McMillin JB, Dowhan W: Cardiolipin and apoptosis. Biochim Biophys Acta. 2002 Dec 30;1585(2-3):97-107. [PubMed:12531542 ]
  13. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  14. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.