Hmdb loader

Showing metabocard for 12-Oxo-c-LTB3 (HMDB0060154)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 20:58:57 UTC
Update Date2022-03-07 03:17:39 UTC
HMDB IDHMDB0060154
Secondary Accession Numbers
  • HMDB60154
Metabolite Identification
Common Name12-Oxo-c-LTB3
Description12-Oxo-c-LTB3 belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. 12-Oxo-c-LTB3 is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060154 (12-Oxo-c-LTB3)

  Mrv0541 05091313582D          

 44 43  0  0  0  0            999 V2000
    3.8933    4.1187    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 HMDB0060154 (12-Oxo-c-LTB3)

HMDB0060154
     RDKit          3D
12-Oxo-c-LTB3
 91 90  0  0  0  0  0  0  0  0999 V2000
   10.8188    4.2371    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894    3.1454   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060154 (12-Oxo-c-LTB3)

  Mrv0541 05091313582D          

 44 43  0  0  0  0            999 V2000
    3.8933    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    5.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    1.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3828    1.1565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4274    1.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3177    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    0.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    5.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -3.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.6887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 22 31  1  1  0  0  0
 32 19  1  4  0  0  0
 32 29  2  0  0  0  0
 23 33  1  6  0  0  0
 33 26  2  0  0  0  0
 34 21  2  0  0  0  0
 24 35  1  6  0  0  0
 26 36  1  4  0  0  0
 37 27  2  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 20  1  0  0  0  0
 25 44  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060154

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CC(=O)C\C=C\C=C\[C@H](SC[C@@H](N=C(O)CC[C@@H](N)C(O)=O)C(O)=NCC(O)=O)[C@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t22-,23-,24-,25+/m1/s1

> <INCHI_KEY>
ZFHPYBQKHVEFHO-LECUDPRGSA-N

> <FORMULA>
C30H47N3O10S

> <MOLECULAR_WEIGHT>
641.773

> <EXACT_MASS>
641.298215429

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
69.43262703256183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,7E,9E,14Z)-6-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.7940082592595342

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.564983767126023

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9790544980608922

> <JCHEM_PKA_STRONGEST_BASIC>
9.5394100394976

> <JCHEM_POLAR_SURFACE_AREA>
240.39999999999995

> <JCHEM_REFRACTIVITY>
169.07920000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S,7E,9E,14Z)-6-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060154 (12-Oxo-c-LTB3)

HMDB0060154
     RDKit          3D
12-Oxo-c-LTB3
 91 90  0  0  0  0  0  0  0  0999 V2000
   10.8188    4.2371    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894    3.1454   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2520    2.7749   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    2.3007    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891    1.9476   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.8874   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.2890   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -0.6301    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -0.9472    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.8934   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -1.2882    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -1.5840    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -1.6029   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -1.9363   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.9582   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -2.2851   -1.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7327   -1.9991    0.2573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.2418    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -0.0718    2.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3411    1.2947    2.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    2.3809    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    3.5439    2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    2.6218    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    3.8926    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185    4.1604   -0.6559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6686    3.0616   -1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    5.4010   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497    6.4699   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9779    5.3377   -0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -0.6776    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -1.7902    1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -0.3916    2.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    0.6043    3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    1.6088    2.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4772    2.5738    3.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119    1.4659    1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -3.7432   -1.8180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6824   -3.8501   -1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -4.5976   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -6.0446   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -6.8809   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -6.7879   -3.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -6.1507   -3.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -7.4522   -4.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7345    4.8410    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    3.8824    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9604    4.9278    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1335    3.4935   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2183    2.2205   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    1.9932   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    3.6204   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    3.1277    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.4355    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865    2.8701   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866    1.7972    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    1.1165   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275   -1.0335   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -1.6455    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    0.0029    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.4125    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -2.1163    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -1.8283    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -1.3845   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -2.1477    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.7302   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -1.6069   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    0.2850   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    0.1340    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.7107    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    4.2308    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    2.7714   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539    1.7561    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    4.7043    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    3.7809    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182    4.2823   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647    3.3600   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318    2.8825   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2738    5.3745   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163   -1.8737    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    0.1818    4.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    1.1301    3.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    0.7702    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -3.7612   -2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -3.1466   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -4.2294   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -4.2538    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -6.3854    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -6.4106   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -6.7808   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -7.9877   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -7.1434   -4.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 19 30  1  0
 30 31  1  0
 30 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  6
 18 67  1  0
 18 68  1  0
 19 69  1  1
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 29 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 36 82  1  0
 37 83  1  6
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 44 91  1  0
M  END
Download

PDB for HMDB0060154 (12-Oxo-c-LTB3)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       7.267   7.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.763   9.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.251   9.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.747  10.890   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.235  11.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.731  12.636   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.798   6.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.219  12.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.210   7.688   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.294   5.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.731   0.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.210  11.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.294   9.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.219   0.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.302   3.905   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.235  -1.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.343   2.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.839   0.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.210  -4.535   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.302  -0.169   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.715  10.308   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.855   2.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.715   2.159   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.798   2.450   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.326   0.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.747  -1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.723  -4.826   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.806  -2.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.359   3.905   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -8.863   1.286   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -0.294  -3.080   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -3.822  -1.043   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       2.227  10.017   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.723   3.323   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.318   1.577   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.755  -0.169   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.251  -2.789   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.731  -3.662   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.227  -6.281   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.814  -3.953   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.871   4.196   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.351   5.069   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      -1.806   1.286   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   12                                                       
CONECT    9    7   13                                                       
CONECT   10    7   15                                                       
CONECT   11   14   16                                                       
CONECT   12    8   21                                                       
CONECT   13    9   21                                                       
CONECT   14   11   24                                                       
CONECT   15   10   25                                                       
CONECT   16   11   27                                                       
CONECT   17   18   22                                                       
CONECT   18   17   26                                                       
CONECT   19   28   32                                                       
CONECT   20   23   44                                                       
CONECT   21   12   13   34                                                  
CONECT   22   17   30   31                                                  
CONECT   23   20   29   33                                                  
CONECT   24   14   25   35                                                  
CONECT   25   15   24   44                                                  
CONECT   26   18   33   36                                                  
CONECT   27   16   37   38                                                  
CONECT   28   19   39   40                                                  
CONECT   29   23   32   41                                                  
CONECT   30   22   42   43                                                  
CONECT   31   22                                                            
CONECT   32   19   29                                                       
CONECT   33   23   26                                                       
CONECT   34   21                                                            
CONECT   35   24                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   30                                                            
CONECT   44   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END
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3D PDB for HMDB0060154 (12-Oxo-c-LTB3)

COMPND    HMDB0060154
HETATM    1  C1  UNL     1      10.819   4.237   0.398  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.689   3.145  -0.613  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.252   2.775  -0.919  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.537   2.301   0.305  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.089   1.948  -0.028  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.057   0.887  -1.021  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.496  -0.289  -0.811  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.856  -0.630   0.446  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.399  -0.947   0.200  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.053  -0.893  -0.946  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.506  -1.288   1.294  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.116  -1.584   1.027  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.502  -1.603  -0.115  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.051  -1.936  -0.158  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.573  -1.958  -1.332  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.997  -2.285  -1.364  1.00  0.00           C  
HETATM   17  S1  UNL     1      -2.733  -1.999   0.257  1.00  0.00           S  
HETATM   18  C16 UNL     1      -2.704  -0.242   0.688  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.405  -0.072   2.046  1.00  0.00           C  
HETATM   20  N1  UNL     1      -3.341   1.295   2.377  1.00  0.00           N  
HETATM   21  C18 UNL     1      -3.648   2.381   1.889  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.362   3.544   2.648  1.00  0.00           O  
HETATM   23  C19 UNL     1      -4.286   2.622   0.590  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.160   3.893   0.663  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.819   4.160  -0.656  1.00  0.00           C  
HETATM   26  N2  UNL     1      -6.669   3.062  -1.060  1.00  0.00           N  
HETATM   27  C22 UNL     1      -6.621   5.401  -0.519  1.00  0.00           C  
HETATM   28  O3  UNL     1      -6.050   6.470  -0.166  1.00  0.00           O  
HETATM   29  O4  UNL     1      -7.978   5.338  -0.786  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.736  -0.678   1.950  1.00  0.00           C  
HETATM   31  O5  UNL     1      -4.829  -1.790   1.046  1.00  0.00           O  
HETATM   32  N3  UNL     1      -5.806  -0.392   2.527  1.00  0.00           N  
HETATM   33  C24 UNL     1      -6.111   0.604   3.471  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.068   1.609   2.891  1.00  0.00           C  
HETATM   35  O6  UNL     1      -7.477   2.574   3.555  1.00  0.00           O  
HETATM   36  O7  UNL     1      -7.512   1.466   1.581  1.00  0.00           O  
HETATM   37  C26 UNL     1      -2.273  -3.743  -1.818  1.00  0.00           C  
HETATM   38  O8  UNL     1      -3.682  -3.850  -1.780  1.00  0.00           O  
HETATM   39  C27 UNL     1      -1.707  -4.598  -0.779  1.00  0.00           C  
HETATM   40  C28 UNL     1      -1.746  -6.045  -0.785  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.157  -6.881  -1.816  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.716  -6.788  -3.173  1.00  0.00           C  
HETATM   43  O9  UNL     1      -2.742  -6.151  -3.493  1.00  0.00           O  
HETATM   44  O10 UNL     1      -1.090  -7.452  -4.257  1.00  0.00           O  
HETATM   45  H1  UNL     1      11.734   4.841   0.125  1.00  0.00           H  
HETATM   46  H2  UNL     1      11.011   3.882   1.437  1.00  0.00           H  
HETATM   47  H3  UNL     1       9.960   4.928   0.356  1.00  0.00           H  
HETATM   48  H4  UNL     1      11.134   3.494  -1.582  1.00  0.00           H  
HETATM   49  H5  UNL     1      11.218   2.220  -0.306  1.00  0.00           H  
HETATM   50  H6  UNL     1       9.324   1.993  -1.723  1.00  0.00           H  
HETATM   51  H7  UNL     1       8.692   3.620  -1.364  1.00  0.00           H  
HETATM   52  H8  UNL     1       8.491   3.128   1.028  1.00  0.00           H  
HETATM   53  H9  UNL     1       9.024   1.435   0.780  1.00  0.00           H  
HETATM   54  H10 UNL     1       6.586   2.870  -0.476  1.00  0.00           H  
HETATM   55  H11 UNL     1       6.587   1.797   0.917  1.00  0.00           H  
HETATM   56  H12 UNL     1       7.534   1.116  -1.994  1.00  0.00           H  
HETATM   57  H13 UNL     1       6.528  -1.034  -1.645  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.273  -1.645   0.767  1.00  0.00           H  
HETATM   59  H15 UNL     1       6.002   0.003   1.305  1.00  0.00           H  
HETATM   60  H16 UNL     1       3.599  -0.413   2.039  1.00  0.00           H  
HETATM   61  H17 UNL     1       3.996  -2.116   1.916  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.489  -1.828   1.928  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.008  -1.385  -1.036  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.446  -2.148   0.743  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.006  -1.730  -2.254  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.482  -1.607  -2.101  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.236   0.285  -0.118  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.668   0.134   0.832  1.00  0.00           H  
HETATM   69  H25 UNL     1      -2.782  -0.711   2.748  1.00  0.00           H  
HETATM   70  H26 UNL     1      -2.702   4.231   2.317  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.601   2.771  -0.251  1.00  0.00           H  
HETATM   72  H28 UNL     1      -4.954   1.756   0.342  1.00  0.00           H  
HETATM   73  H29 UNL     1      -4.417   4.704   0.910  1.00  0.00           H  
HETATM   74  H30 UNL     1      -5.830   3.781   1.513  1.00  0.00           H  
HETATM   75  H31 UNL     1      -5.018   4.282  -1.419  1.00  0.00           H  
HETATM   76  H32 UNL     1      -7.665   3.360  -0.913  1.00  0.00           H  
HETATM   77  H33 UNL     1      -6.532   2.882  -2.086  1.00  0.00           H  
HETATM   78  H34 UNL     1      -8.274   5.375  -1.749  1.00  0.00           H  
HETATM   79  H35 UNL     1      -5.616  -1.874   0.418  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.680   0.182   4.367  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.226   1.130   3.859  1.00  0.00           H  
HETATM   82  H38 UNL     1      -7.159   0.770   0.942  1.00  0.00           H  
HETATM   83  H39 UNL     1      -1.855  -3.761  -2.820  1.00  0.00           H  
HETATM   84  H40 UNL     1      -4.045  -3.147  -2.352  1.00  0.00           H  
HETATM   85  H41 UNL     1      -0.634  -4.229  -0.598  1.00  0.00           H  
HETATM   86  H42 UNL     1      -2.190  -4.254   0.202  1.00  0.00           H  
HETATM   87  H43 UNL     1      -1.294  -6.385   0.214  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.824  -6.411  -0.639  1.00  0.00           H  
HETATM   89  H45 UNL     1      -0.049  -6.781  -1.944  1.00  0.00           H  
HETATM   90  H46 UNL     1      -1.254  -7.988  -1.549  1.00  0.00           H  
HETATM   91  H47 UNL     1      -0.179  -7.143  -4.541  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    7   56
CONECT    7    8   57
CONECT    8    9   58   59
CONECT    9   10   10   11
CONECT   11   12   60   61
CONECT   12   13   13   62
CONECT   13   14   63
CONECT   14   15   15   64
CONECT   15   16   65
CONECT   16   17   37   66
CONECT   17   18
CONECT   18   19   67   68
CONECT   19   20   30   69
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   27   75
CONECT   26   76   77
CONECT   27   28   28   29
CONECT   29   78
CONECT   30   31   32   32
CONECT   31   79
CONECT   32   33
CONECT   33   34   80   81
CONECT   34   35   35   36
CONECT   36   82
CONECT   37   38   39   83
CONECT   38   84
CONECT   39   40   85   86
CONECT   40   41   87   88
CONECT   41   42   89   90
CONECT   42   43   43   44
CONECT   44   91
END
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SMILES for HMDB0060154 (12-Oxo-c-LTB3)

CCCCC\C=C/CC(=O)C\C=C\C=C\[C@H](SC[C@@H](N=C(O)CC[C@@H](N)C(O)=O)C(O)=NCC(O)=O)[C@H](O)CCCC(O)=O
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INCHI for HMDB0060154 (12-Oxo-c-LTB3)

InChI=1S/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t22-,23-,24-,25+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC30H47N3O10S
Average Molecular Weight641.773
Monoisotopic Molecular Weight641.298215429
IUPAC Name(5R,6S,7E,9E,14Z)-6-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid
Traditional Name(5R,6S,7E,9E,14Z)-6-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CC(=O)C\C=C\C=C\[C@H](SC[C@@H](N=C(O)CC[C@@H](N)C(O)=O)C(O)=NCC(O)=O)[C@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b8-6-,9-7+,15-10+/t22-,23-,24-,25+/m1/s1
InChI KeyZFHPYBQKHVEFHO-LECUDPRGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentHydroxyeicosatrienoic acids
Alternative Parents
Substituents
  • Hydroxyeicosatrienoic acid
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • D-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Hydroxy fatty acid
  • Thia fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Ketone
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Alcohol
  • Primary amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122164853
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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