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Showing metabocard for (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA (HMDB0012479)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:01:22 UTC
Update Date2022-03-07 02:51:26 UTC
HMDB IDHMDB0012479
Secondary Accession Numbers
  • HMDB12479
Metabolite Identification
Common Name(3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA
Description(3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA is an acyl-CoA with (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoate moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP.
Structure
Data?1582753059
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012479 ((3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA)


  Mrv1652305171805542D          

 74 76  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0012479 ((3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA)

HMDB0012479
     RDKit          3D
(3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA
144146  0  0  0  0  0  0  0  0999 V2000
   18.6981   -4.9922    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9443   -4.2456   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0291   -2.8750    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0514   -1.8086   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1362   -0.3924    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9040    0.3361   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012479 ((3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA)


  Mrv1652305171805542D          

 74 76  0  0  0  0            999 V2000
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 59 60  2  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 57 52  1  0  0  0  0
 65 61  1  0  0  0  0
 69 64  1  0  0  0  0
 71 45  1  0  0  0  0
 72 48  1  0  0  0  0
 73 59  1  0  0  0  0
 74 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012479

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)

> <INCHI_KEY>
JJCGUWRDULVWQG-UHFFFAOYSA-N

> <FORMULA>
C45H70N7O18P3S

> <MOLECULAR_WEIGHT>
1122.07

> <EXACT_MASS>
1121.37109061

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
110.55351426632105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
0.7525176918520381

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
281.67100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012479 ((3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA)

HMDB0012479
     RDKit          3D
(3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA
144146  0  0  0  0  0  0  0  0999 V2000
   18.6981   -4.9922    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9443   -4.2456   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0291   -2.8750    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0514   -1.8086   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1362   -0.3924    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9040    0.3361   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8496    1.3615   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4859    1.9428   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    1.2067   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5335    0.4324   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6942   -0.1985    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2688    0.1579   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442    0.8463    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    1.2018    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866    0.7351    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3927   -0.1019    1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789   -0.8558    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330   -0.5052    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.0707   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    0.3003   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    1.7105   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    2.4536   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    3.7674   -2.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    2.5755   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.3812   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.2825   -1.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.4561    0.8397 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    2.9412    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    4.2182    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    4.1183    0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    4.0185    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    4.8735   -0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    2.6727    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    2.8330    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    1.5197    0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    0.5250   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    0.8344   -1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -0.8262   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -1.5046   -1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330   -1.0518   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898   -2.5797   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395   -0.8869    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370   -0.3423   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236    1.0492   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4699    1.7373   -1.7010 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0667    2.4097   -2.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1489    2.8981   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6141    0.5385   -2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0160    1.1958   -2.7049 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.6737    2.5978   -3.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5094    0.2859   -4.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2101    1.2508   -1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0152    0.3264   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1524    0.4948    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3937    0.2479   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3252    0.2153    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4136   -0.7065    0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6028   -0.7391    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3574   -1.7367    0.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6228   -2.3751   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9220   -3.4519   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1822   -4.1044   -0.9818 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9629   -3.8529   -1.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7893   -3.2082   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5017   -2.1622   -1.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4172   -1.7051   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6312   -0.2185    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1963   -1.3162    2.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2202   -0.5325    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3058   -1.7871    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3537   -2.9517    1.7391 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.2560   -3.8203    2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1631   -2.2765    2.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7118   -3.9899    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -5.8337    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0171   -4.2605    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1793   -5.3955   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8679   -4.7867    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0049   -4.1460   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0685   -2.7924    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0064   -1.9557   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0113    0.1000   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2447   -0.2984    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9795   -0.0806    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6832    1.8177   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4751    3.0270   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2994    1.7160   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6748    1.3647    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3201    0.2496   -2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0881    0.0657    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7774   -1.3073   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7105   -0.1414   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1835    1.1582    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    2.3172    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    0.7597   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    1.1842    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -0.3055    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023   -1.9635    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3647   -0.6976   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   -0.6073    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    0.0595   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.1877    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088   -0.4396   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    2.2956   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    1.8032   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    2.0170   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117    3.9891   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    3.1242    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    3.2813   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.8159    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    3.2012    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    4.4855    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    5.0421    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    5.4190    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.9387   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    2.4180    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    3.5729    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    3.2333   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979    1.3462    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -1.4457   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -1.6330   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395   -2.8796    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -2.7690   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -3.1053   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -0.8111    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8912   -0.0675    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -1.8627    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3484   -0.6254   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1864   -0.5992   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5626    3.0113    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4954    0.3654   -4.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0784    0.6511    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8533   -0.6968   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2245    1.5204    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7413    1.2459    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9371   -0.0797    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7123   -4.4439   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6717   -4.2991   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0494   -3.5484   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5238    0.6453    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4491   -1.0719    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4736   -0.4095    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7597   -2.9259    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7176   -4.9226    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 56 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 71 74  1  0
 69 54  1  0
 66 57  1  0
 66 60  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
  2 79  1  0
  3 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  6 84  1  0
  7 85  1  0
  8 86  1  0
  8 87  1  0
  9 88  1  0
 10 89  1  0
 11 90  1  0
 11 91  1  0
 12 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 15 96  1  0
 16 97  1  0
 17 98  1  0
 17 99  1  0
 18100  1  0
 19101  1  0
 20102  1  0
 20103  1  0
 21104  1  0
 21105  1  0
 22106  1  0
 23107  1  0
 24108  1  0
 24109  1  0
 28110  1  0
 28111  1  0
 29112  1  0
 29113  1  0
 30114  1  0
 33115  1  0
 33116  1  0
 34117  1  0
 34118  1  0
 35119  1  0
 38120  1  0
 39121  1  0
 41122  1  0
 41123  1  0
 41124  1  0
 42125  1  0
 42126  1  0
 42127  1  0
 43128  1  0
 43129  1  0
 47130  1  0
 51131  1  0
 53132  1  0
 53133  1  0
 54134  1  0
 56135  1  0
 58136  1  0
 62137  1  0
 62138  1  0
 64139  1  0
 67140  1  0
 68141  1  0
 69142  1  0
 73143  1  0
 74144  1  0
M  END
Download

PDB for HMDB0012479 ((3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -35.554  14.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -35.554  16.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -36.887  16.982   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -36.887  18.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -38.221  19.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -39.555  18.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -40.888  19.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -42.222  18.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -42.222  16.982   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -43.556  16.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -43.556  14.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -42.222  13.902   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -42.222  12.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -40.888  11.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -39.555  12.362   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -38.221  11.592   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -36.887  12.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -35.554  11.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -35.554  10.052   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -34.220   9.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -32.886  10.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -31.553   9.282   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -31.553   7.742   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -30.219  10.052   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -28.885   9.282   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -28.885   7.742   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0     -27.552  10.052   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0     -26.218   9.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -24.884  10.052   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -23.551   9.282   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -22.217  10.052   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -22.217  11.592   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -20.883   9.282   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.549  10.052   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -18.216   9.282   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -16.882  10.052   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -16.882  11.592   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -15.548   9.282   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -15.548   7.742   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -14.215  10.052   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.445   8.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.985  11.386   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.881  10.822   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.547  10.052   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0     -10.214  10.822   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      -9.444   9.489   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.880  11.592   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      -7.546  10.822   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      -8.316   9.489   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.213  10.052   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.879  10.822   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.545  10.052   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.138  10.679   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.108   9.534   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.878   8.201   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.252   6.794   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.384   8.521   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.529   7.490   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0      -5.993   7.966   0.000  0.00  0.00           P+0
HETATM   60  O   UNK     0      -5.518   9.431   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0       0.424   9.695   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       1.454   8.551   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       2.861   9.177   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       2.700  10.709   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.194  11.029   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0       0.718  12.493   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0       1.748  13.638   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0       3.254  13.318   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       3.730  11.853   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       5.237  11.533   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0     -10.984  12.156   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.776  12.156   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.469   6.502   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -7.458   8.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   71                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50   72                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   52                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   73   74                                             
CONECT   60   59                                                            
CONECT   61   54   62   65                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66   61                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   64                                                  
CONECT   70   69                                                            
CONECT   71   45                                                            
CONECT   72   48                                                            
CONECT   73   59                                                            
CONECT   74   59                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END
Download

3D PDB for HMDB0012479 ((3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA)

COMPND    HMDB0012479
HETATM    1  C1  UNL     1      18.698  -4.992   0.188  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.944  -4.246  -0.243  1.00  0.00           C  
HETATM    3  C3  UNL     1      20.029  -2.875   0.359  1.00  0.00           C  
HETATM    4  C4  UNL     1      20.051  -1.809  -0.404  1.00  0.00           C  
HETATM    5  C5  UNL     1      20.136  -0.392   0.051  1.00  0.00           C  
HETATM    6  C6  UNL     1      18.904   0.336  -0.380  1.00  0.00           C  
HETATM    7  C7  UNL     1      18.850   1.362  -1.197  1.00  0.00           C  
HETATM    8  C8  UNL     1      17.486   1.943  -1.494  1.00  0.00           C  
HETATM    9  C9  UNL     1      16.521   1.207  -0.645  1.00  0.00           C  
HETATM   10  C10 UNL     1      15.534   0.432  -1.039  1.00  0.00           C  
HETATM   11  C11 UNL     1      14.694  -0.198   0.012  1.00  0.00           C  
HETATM   12  C12 UNL     1      13.269   0.158  -0.147  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.644   0.846   0.779  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.203   1.202   0.623  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.387   0.735   1.754  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.393  -0.102   1.793  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.779  -0.856   0.676  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.333  -0.505   0.454  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.943  -0.071  -0.716  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.486   0.300  -0.980  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.530   1.711  -1.420  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.338   2.454  -1.839  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.803   3.767  -2.189  1.00  0.00           O  
HETATM   24  C23 UNL     1       3.204   2.576  -0.907  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.462   1.381  -0.495  1.00  0.00           C  
HETATM   26  O2  UNL     1       2.591   0.282  -1.034  1.00  0.00           O  
HETATM   27  S1  UNL     1       1.309   1.456   0.840  1.00  0.00           S  
HETATM   28  C25 UNL     1       1.287   2.941   1.763  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.800   4.218   1.066  1.00  0.00           C  
HETATM   30  N1  UNL     1      -0.455   4.118   0.568  1.00  0.00           N  
HETATM   31  C27 UNL     1      -1.732   4.019   0.060  1.00  0.00           C  
HETATM   32  O3  UNL     1      -2.429   4.874  -0.516  1.00  0.00           O  
HETATM   33  C28 UNL     1      -2.436   2.673   0.218  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.902   2.833   0.012  1.00  0.00           C  
HETATM   35  N2  UNL     1      -4.538   1.520   0.150  1.00  0.00           N  
HETATM   36  C30 UNL     1      -4.229   0.525  -0.778  1.00  0.00           C  
HETATM   37  O4  UNL     1      -3.389   0.834  -1.737  1.00  0.00           O  
HETATM   38  C31 UNL     1      -4.757  -0.826  -0.784  1.00  0.00           C  
HETATM   39  O5  UNL     1      -4.475  -1.505  -1.993  1.00  0.00           O  
HETATM   40  C32 UNL     1      -6.133  -1.052  -0.309  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.390  -2.580  -0.538  1.00  0.00           C  
HETATM   42  C34 UNL     1      -6.240  -0.887   1.215  1.00  0.00           C  
HETATM   43  C35 UNL     1      -7.237  -0.342  -0.990  1.00  0.00           C  
HETATM   44  O6  UNL     1      -7.124   1.049  -0.927  1.00  0.00           O  
HETATM   45  P1  UNL     1      -8.470   1.737  -1.701  1.00  0.00           P  
HETATM   46  O7  UNL     1      -8.067   2.410  -2.988  1.00  0.00           O  
HETATM   47  O8  UNL     1      -9.149   2.898  -0.677  1.00  0.00           O  
HETATM   48  O9  UNL     1      -9.614   0.539  -2.043  1.00  0.00           O  
HETATM   49  P2  UNL     1     -11.016   1.196  -2.705  1.00  0.00           P  
HETATM   50  O10 UNL     1     -10.674   2.598  -3.225  1.00  0.00           O  
HETATM   51  O11 UNL     1     -11.509   0.286  -4.048  1.00  0.00           O  
HETATM   52  O12 UNL     1     -12.210   1.251  -1.533  1.00  0.00           O  
HETATM   53  C36 UNL     1     -12.015   0.326  -0.496  1.00  0.00           C  
HETATM   54  C37 UNL     1     -13.152   0.495   0.455  1.00  0.00           C  
HETATM   55  O13 UNL     1     -14.394   0.248  -0.180  1.00  0.00           O  
HETATM   56  C38 UNL     1     -15.325   0.215   0.834  1.00  0.00           C  
HETATM   57  N3  UNL     1     -16.414  -0.707   0.584  1.00  0.00           N  
HETATM   58  C39 UNL     1     -17.603  -0.739   1.190  1.00  0.00           C  
HETATM   59  N4  UNL     1     -18.357  -1.737   0.699  1.00  0.00           N  
HETATM   60  C40 UNL     1     -17.623  -2.375  -0.265  1.00  0.00           C  
HETATM   61  C41 UNL     1     -17.922  -3.452  -1.071  1.00  0.00           C  
HETATM   62  N5  UNL     1     -19.182  -4.104  -0.982  1.00  0.00           N  
HETATM   63  N6  UNL     1     -16.963  -3.853  -1.943  1.00  0.00           N  
HETATM   64  C42 UNL     1     -15.789  -3.208  -1.993  1.00  0.00           C  
HETATM   65  N7  UNL     1     -15.502  -2.162  -1.209  1.00  0.00           N  
HETATM   66  C43 UNL     1     -16.417  -1.705  -0.309  1.00  0.00           C  
HETATM   67  C44 UNL     1     -14.631  -0.219   2.100  1.00  0.00           C  
HETATM   68  O14 UNL     1     -15.196  -1.316   2.713  1.00  0.00           O  
HETATM   69  C45 UNL     1     -13.220  -0.533   1.551  1.00  0.00           C  
HETATM   70  O15 UNL     1     -13.306  -1.787   0.995  1.00  0.00           O  
HETATM   71  P3  UNL     1     -12.354  -2.952   1.739  1.00  0.00           P  
HETATM   72  O16 UNL     1     -13.256  -3.820   2.620  1.00  0.00           O  
HETATM   73  O17 UNL     1     -11.163  -2.277   2.703  1.00  0.00           O  
HETATM   74  O18 UNL     1     -11.712  -3.990   0.551  1.00  0.00           O  
HETATM   75  H1  UNL     1      18.916  -5.834   0.876  1.00  0.00           H  
HETATM   76  H2  UNL     1      18.017  -4.260   0.656  1.00  0.00           H  
HETATM   77  H3  UNL     1      18.179  -5.395  -0.716  1.00  0.00           H  
HETATM   78  H4  UNL     1      20.868  -4.787   0.074  1.00  0.00           H  
HETATM   79  H5  UNL     1      20.005  -4.146  -1.337  1.00  0.00           H  
HETATM   80  H6  UNL     1      20.068  -2.792   1.439  1.00  0.00           H  
HETATM   81  H7  UNL     1      20.006  -1.956  -1.486  1.00  0.00           H  
HETATM   82  H8  UNL     1      21.011   0.100  -0.420  1.00  0.00           H  
HETATM   83  H9  UNL     1      20.245  -0.298   1.147  1.00  0.00           H  
HETATM   84  H10 UNL     1      17.980  -0.081   0.063  1.00  0.00           H  
HETATM   85  H11 UNL     1      19.683   1.818  -1.671  1.00  0.00           H  
HETATM   86  H12 UNL     1      17.475   3.027  -1.282  1.00  0.00           H  
HETATM   87  H13 UNL     1      17.299   1.716  -2.571  1.00  0.00           H  
HETATM   88  H14 UNL     1      16.675   1.365   0.441  1.00  0.00           H  
HETATM   89  H15 UNL     1      15.320   0.250  -2.069  1.00  0.00           H  
HETATM   90  H16 UNL     1      15.088   0.066   1.010  1.00  0.00           H  
HETATM   91  H17 UNL     1      14.777  -1.307  -0.051  1.00  0.00           H  
HETATM   92  H18 UNL     1      12.711  -0.141  -1.037  1.00  0.00           H  
HETATM   93  H19 UNL     1      13.183   1.158   1.665  1.00  0.00           H  
HETATM   94  H20 UNL     1      11.160   2.317   0.633  1.00  0.00           H  
HETATM   95  H21 UNL     1      10.788   0.760  -0.293  1.00  0.00           H  
HETATM   96  H22 UNL     1      10.681   1.184   2.736  1.00  0.00           H  
HETATM   97  H23 UNL     1       8.909  -0.306   2.790  1.00  0.00           H  
HETATM   98  H24 UNL     1       8.802  -1.964   0.872  1.00  0.00           H  
HETATM   99  H25 UNL     1       9.365  -0.698  -0.251  1.00  0.00           H  
HETATM  100  H26 UNL     1       6.616  -0.607   1.252  1.00  0.00           H  
HETATM  101  H27 UNL     1       7.579   0.059  -1.582  1.00  0.00           H  
HETATM  102  H28 UNL     1       4.966   0.188   0.008  1.00  0.00           H  
HETATM  103  H29 UNL     1       5.109  -0.440  -1.680  1.00  0.00           H  
HETATM  104  H30 UNL     1       6.021   2.296  -0.568  1.00  0.00           H  
HETATM  105  H31 UNL     1       6.279   1.803  -2.298  1.00  0.00           H  
HETATM  106  H32 UNL     1       3.979   2.017  -2.837  1.00  0.00           H  
HETATM  107  H33 UNL     1       5.412   3.989  -1.439  1.00  0.00           H  
HETATM  108  H34 UNL     1       3.501   3.124   0.044  1.00  0.00           H  
HETATM  109  H35 UNL     1       2.465   3.281  -1.425  1.00  0.00           H  
HETATM  110  H36 UNL     1       0.686   2.816   2.705  1.00  0.00           H  
HETATM  111  H37 UNL     1       2.320   3.201   2.127  1.00  0.00           H  
HETATM  112  H38 UNL     1       1.593   4.486   0.320  1.00  0.00           H  
HETATM  113  H39 UNL     1       0.858   5.042   1.863  1.00  0.00           H  
HETATM  114  H40 UNL     1      -0.384   5.419   0.135  1.00  0.00           H  
HETATM  115  H41 UNL     1      -1.924   1.939  -0.398  1.00  0.00           H  
HETATM  116  H42 UNL     1      -2.246   2.418   1.303  1.00  0.00           H  
HETATM  117  H43 UNL     1      -4.293   3.573   0.735  1.00  0.00           H  
HETATM  118  H44 UNL     1      -4.104   3.233  -0.991  1.00  0.00           H  
HETATM  119  H45 UNL     1      -5.198   1.346   0.926  1.00  0.00           H  
HETATM  120  H46 UNL     1      -4.096  -1.446  -0.043  1.00  0.00           H  
HETATM  121  H47 UNL     1      -3.500  -1.633  -2.126  1.00  0.00           H  
HETATM  122  H48 UNL     1      -7.239  -2.880   0.068  1.00  0.00           H  
HETATM  123  H49 UNL     1      -6.497  -2.769  -1.619  1.00  0.00           H  
HETATM  124  H50 UNL     1      -5.484  -3.105  -0.183  1.00  0.00           H  
HETATM  125  H51 UNL     1      -5.247  -0.811   1.685  1.00  0.00           H  
HETATM  126  H52 UNL     1      -6.891  -0.068   1.516  1.00  0.00           H  
HETATM  127  H53 UNL     1      -6.649  -1.863   1.643  1.00  0.00           H  
HETATM  128  H54 UNL     1      -7.348  -0.625  -2.050  1.00  0.00           H  
HETATM  129  H55 UNL     1      -8.186  -0.599  -0.451  1.00  0.00           H  
HETATM  130  H56 UNL     1      -8.563   3.011   0.107  1.00  0.00           H  
HETATM  131  H57 UNL     1     -12.495   0.365  -4.184  1.00  0.00           H  
HETATM  132  H58 UNL     1     -11.078   0.651   0.022  1.00  0.00           H  
HETATM  133  H59 UNL     1     -11.853  -0.697  -0.825  1.00  0.00           H  
HETATM  134  H60 UNL     1     -13.225   1.520   0.872  1.00  0.00           H  
HETATM  135  H61 UNL     1     -15.741   1.246   0.924  1.00  0.00           H  
HETATM  136  H62 UNL     1     -17.937  -0.080   1.960  1.00  0.00           H  
HETATM  137  H63 UNL     1     -19.712  -4.444  -1.833  1.00  0.00           H  
HETATM  138  H64 UNL     1     -19.672  -4.299  -0.071  1.00  0.00           H  
HETATM  139  H65 UNL     1     -15.049  -3.548  -2.694  1.00  0.00           H  
HETATM  140  H66 UNL     1     -14.524   0.645   2.788  1.00  0.00           H  
HETATM  141  H67 UNL     1     -15.449  -1.072   3.654  1.00  0.00           H  
HETATM  142  H68 UNL     1     -12.474  -0.410   2.348  1.00  0.00           H  
HETATM  143  H69 UNL     1     -10.760  -2.926   3.302  1.00  0.00           H  
HETATM  144  H70 UNL     1     -11.718  -4.923   0.903  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   78   79
CONECT    3    4    4   80
CONECT    4    5   81
CONECT    5    6   82   83
CONECT    6    7    7   84
CONECT    7    8   85
CONECT    8    9   86   87
CONECT    9   10   10   88
CONECT   10   11   89
CONECT   11   12   90   91
CONECT   12   13   13   92
CONECT   13   14   93
CONECT   14   15   94   95
CONECT   15   16   16   96
CONECT   16   17   97
CONECT   17   18   98   99
CONECT   18   19   19  100
CONECT   19   20  101
CONECT   20   21  102  103
CONECT   21   22  104  105
CONECT   22   23   24  106
CONECT   23  107
CONECT   24   25  108  109
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29  110  111
CONECT   29   30  112  113
CONECT   30   31  114
CONECT   31   32   32   33
CONECT   33   34  115  116
CONECT   34   35  117  118
CONECT   35   36  119
CONECT   36   37   37   38
CONECT   38   39   40  120
CONECT   39  121
CONECT   40   41   42   43
CONECT   41  122  123  124
CONECT   42  125  126  127
CONECT   43   44  128  129
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  130
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  131
CONECT   52   53
CONECT   53   54  132  133
CONECT   54   55   69  134
CONECT   55   56
CONECT   56   57   67  135
CONECT   57   58   66
CONECT   58   59   59  136
CONECT   59   60
CONECT   60   61   61   66
CONECT   61   62   63
CONECT   62  137  138
CONECT   63   64   64
CONECT   64   65  139
CONECT   65   66   66
CONECT   67   68   69  140
CONECT   68  141
CONECT   69   70  142
CONECT   70   71
CONECT   71   72   72   73   74
CONECT   73  143
CONECT   74  144
END
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SMILES for HMDB0012479 ((3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA)

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0012479 ((3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA)

InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3S)-3-Hydroxy-all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoAHMDB
(3S)-3-Hydroxy-all-cis-6,9,12,15,18,21-tetracosahexaenoyl-coenzyme AHMDB
(3S)-Hydroxynisinoyl-CoAHMDB
(3S)-Hydroxynisinoyl-coenzyme AHMDB
3SNisCoAHMDB
3SNiscoenzyme AHMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidateHMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidateHMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acidHMDB
Chemical FormulaC45H70N7O18P3S
Average Molecular Weight1122.07
Monoisotopic Molecular Weight1121.37109061
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)
InChI KeyJJCGUWRDULVWQG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Phosphoric acid ester
  • Oxolane
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Amine
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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 Solubility0.14 g/LALOGPS
logP3.6ALOGPS
logP0.75ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity281.67 m³·mol⁻¹ChemAxon
Polarizability110.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+259.79830932474
DeepCCS[M-H]-256.530932474
DeepCCS[M-2H]-291.59430932474
DeepCCS[M+Na]+267.24230932474
AllCCS[M+H]+318.532859911
AllCCS[M+H-H2O]+318.932859911
AllCCS[M+NH4]+318.032859911
AllCCS[M+Na]+317.932859911
AllCCS[M-H]-334.932859911
AllCCS[M+Na-2H]-341.032859911
AllCCS[M+HCOO]-347.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.83 minutes32390414
Predicted by Siyang on May 30, 202219.7797 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid182.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3740.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid137.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid222.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid848.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid699.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)692.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1597.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid875.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1373.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid588.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid439.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate397.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA103.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 10V, Positive-QTOFsplash10-000i-2900111100-9f80a076ce441015a33b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 20V, Positive-QTOFsplash10-000i-0900323000-99d480d3edea9bf27b592019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 40V, Positive-QTOFsplash10-000i-1900001000-e7e46016cd25a38149ca2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 10V, Negative-QTOFsplash10-0fur-3904140400-28235335399cbebf4a442019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 20V, Negative-QTOFsplash10-001i-3901210100-5a7f5bc49a94ceb1ae822019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-eaa17674839c6b4047ce2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 10V, Negative-QTOFsplash10-00di-0900000000-d45c1df0a1b3e1b288072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 20V, Negative-QTOFsplash10-0629-4900101340-b29e510493dde37213a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 40V, Negative-QTOFsplash10-00or-9502300610-7a5faa144b696020d9042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 10V, Positive-QTOFsplash10-0fk9-1900000000-591fcd8ed50c2dbc30652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 20V, Positive-QTOFsplash10-000i-9500000013-0a5545e09f90241ac4b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-Hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA 40V, Positive-QTOFsplash10-014i-0000297000-7a5d8672628b953e4ccc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB029088
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75955250
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDCE4825
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.