MiMeDB: Showing metabocard for (9S)-hydroperoxy-(10E,12Z)-octadecadienoic acid (MMDBc0054079)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:51:40 UTC

Update Date

2025-10-07 16:08:22 UTC

Metabolite ID

MMDBc0054079

Metabolite Identification

Common Name

(9S)-hydroperoxy-(10E,12Z)-octadecadienoic acid

Description

(9S)-hydroperoxy-(10E,12Z)-octadecadienoic acid is a hydroperoxide derivative of linoleic acid, belonging to the class of fatty acid metabolites. There is limited literature available on this specific metabolite, indicating a gap in the understanding of its biological roles and implications.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533007131514022D          

 27 26  0  0  1  0            999 V2000
    1.5395    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   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  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 17 22  1  1  0  0  0
 22 21  1  0  0  0  0
 23  6  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 14  1  0  0  0  0
 17 27  1  1  0  0  0
M  CHG  1  20  -1
M  END

HMDB0303982
     RDKit          3D
(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.3266    0.1108    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051    0.1379    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    0.5257    2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -0.3279    1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -0.4113    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    0.8672   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    1.0556   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.0903   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.3563   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -0.6208   -1.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6190   -0.3735   -2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.9786   -2.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    1.1916   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.1646   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    0.4349    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0395   -0.5824    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -0.4199    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    0.8831    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676    1.6483    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.2280    2.5737 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2197   -1.9245   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -2.6905   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    0.8208   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3146   -0.9278   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327    0.4000   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -0.9185    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0381    0.7809    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7546    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    1.5984    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -1.4103    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -0.1310    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.2055    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -0.8247   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626    1.7085   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    2.0450   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.8995   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.3446   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.6083   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -1.1962   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -0.4398   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.7625   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.0467   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    1.0749   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    2.2322   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.2677   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -0.8615   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.4833    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.3365    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278   -1.6195    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347   -0.4791   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   -0.5073    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770   -1.2448    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.2342    0.6285 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 22 53  1  0
M  CHG  1  20  -1
M  END


  Mrv1533007131514022D          

 27 26  0  0  1  0            999 V2000
    1.5395    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   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  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 17 22  1  1  0  0  0
 22 21  1  0  0  0  0
 23  6  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 14  1  0  0  0  0
 17 27  1  1  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
MMDBc0054079

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])[C@]([H])(CCCCCCCC([O-])=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1

> <INCHI_KEY>
JGUNZIWGNMQSBM-UINYOVNOSA-M

> <FORMULA>
C18H31O4

> <MOLECULAR_WEIGHT>
311.443

> <EXACT_MASS>
311.222783058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5932473954807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
5.640401104666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712374047588172

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745143435034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236807609084804

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
102.22159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303982
     RDKit          3D
(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.3266    0.1108    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051    0.1379    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    0.5257    2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -0.3279    1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -0.4113    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    0.8672   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    1.0556   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.0903   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.3563   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -0.6208   -1.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6190   -0.3735   -2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.9786   -2.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    1.1916   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.1646   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    0.4349    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0395   -0.5824    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -0.4199    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    0.8831    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676    1.6483    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.2280    2.5737 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2197   -1.9245   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -2.6905   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    0.8208   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3146   -0.9278   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327    0.4000   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -0.9185    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0381    0.7809    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7546    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    1.5984    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -1.4103    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -0.1310    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.2055    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -0.8247   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626    1.7085   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    2.0450   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.8995   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.3446   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.6083   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -1.1962   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -0.4398   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.7625   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.0467   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    1.0749   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    2.2322   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.2677   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -0.8615   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.4833    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.3365    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278   -1.6195    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347   -0.4791   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   -0.5073    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770   -1.2448    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.2342    0.6285 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 22 53  1  0
M  CHG  1  20  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.874  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.542  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.209  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.543   0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.209  -1.540   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -2.461   5.390   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.461   2.310   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.540   3.080   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.127  -0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.540   1.540   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8   23                                                  
CONECT    7    9   10                                                       
CONECT    8    6   11   24                                                  
CONECT    9    7   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14   25                                                  
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17   26                                                  
CONECT   15   12   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   22   27                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   22                                                            
CONECT   22   17   21                                                       
CONECT   23    6                                                            
CONECT   24    8                                                            
CONECT   25   11                                                            
CONECT   26   14                                                            
CONECT   27   17                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0303982
HETATM    1  C1  UNL     1      -7.327   0.111   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.205   0.138   1.555  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.892   0.526   2.098  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.733  -0.328   1.819  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.276  -0.411   0.416  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.837   0.867  -0.157  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.645   1.056  -0.607  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.582   0.090  -0.625  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.371   0.356  -1.107  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.733  -0.621  -1.134  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.619  -0.374  -2.324  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.232   0.979  -2.316  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.055   1.192  -1.087  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.148   0.165  -1.034  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.958   0.435   0.229  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.040  -0.582   0.278  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.903  -0.420   1.487  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.580   0.883   1.463  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.468   1.648   0.494  1.00  0.00           O  
HETATM   20  O2  UNL     1       8.356   1.228   2.574  1.00  0.00           O1-
HETATM   21  O3  UNL     1       0.220  -1.925  -1.238  1.00  0.00           O  
HETATM   22  O4  UNL     1       0.606  -2.691  -0.248  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.683   0.821  -0.425  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.315  -0.928  -0.348  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.433   0.400  -0.166  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.399  -0.919   1.947  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.038   0.781   1.980  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.975   0.755   3.227  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.704   1.598   1.705  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.990  -1.410   2.112  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.873  -0.131   2.534  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.465  -1.205   0.321  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.075  -0.825  -0.221  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.563   1.708  -0.196  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.414   2.045  -1.016  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.715  -0.899  -0.245  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.214   1.345  -1.490  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.349  -0.608  -0.196  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.361  -1.196  -2.435  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.019  -0.440  -3.284  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.458   1.762  -2.444  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.890   1.047  -3.251  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.427   1.075  -0.184  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.458   2.232  -1.026  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.832   0.268  -1.893  1.00  0.00           H  
HETATM   46  H24 UNL     1       3.720  -0.861  -1.011  1.00  0.00           H  
HETATM   47  H25 UNL     1       5.252   1.483   0.205  1.00  0.00           H  
HETATM   48  H26 UNL     1       4.221   0.336   1.066  1.00  0.00           H  
HETATM   49  H27 UNL     1       5.628  -1.619   0.242  1.00  0.00           H  
HETATM   50  H28 UNL     1       6.635  -0.479  -0.656  1.00  0.00           H  
HETATM   51  H29 UNL     1       6.317  -0.507   2.430  1.00  0.00           H  
HETATM   52  H30 UNL     1       7.677  -1.245   1.473  1.00  0.00           H  
HETATM   53  H31 UNL     1       0.563  -2.234   0.628  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   21   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   19   20
CONECT   21   22
CONECT   22   53
END

HMDB0303982
     RDKit          3D
(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate
 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.3266    0.1108    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051    0.1379    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    0.5257    2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -0.3279    1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -0.4113    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    0.8672   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    1.0556   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.0903   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.3563   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -0.6208   -1.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6190   -0.3735   -2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.9786   -2.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    1.1916   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.1646   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    0.4349    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0395   -0.5824    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -0.4199    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    0.8831    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676    1.6483    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.2280    2.5737 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2197   -1.9245   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -2.6905   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    0.8208   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3146   -0.9278   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327    0.4000   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -0.9185    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0381    0.7809    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7546    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    1.5984    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -1.4103    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -0.1310    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.2055    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -0.8247   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626    1.7085   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    2.0450   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.8995   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.3446   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.6083   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -1.1962   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -0.4398   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.7625   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.0467   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    1.0749   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    2.2322   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.2677   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -0.8615   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.4833    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.3365    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278   -1.6195    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347   -0.4791   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   -0.5073    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770   -1.2448    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.2342    0.6285 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 22 53  1  0
M  CHG  1  20  -1
M  END

Synonyms

Value	Source
(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoate	ChEBI
(9S)-Hydroperoxy-(10E,12Z)-octadecadienoate	ChEBI
(9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoate	ChEBI
9(S)-HPOD(1-)	ChEBI
(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid	Generator
(9S)-Hydroperoxy-(10E,12Z)-octadecadienoic acid	Generator
(9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acid	Generator
(9S,10E,12Z)-9-Hydroperoxyoctadeca-10,12-dienoate	ChEBI
(9S,10E,12Z)-9-Hydroperoxyoctadeca-10,12-dienoic acid	Generator

Molecular Formula

C₁₈H₃₁O₄

Average Mass

311.443

Monoisotopic Mass

311.222783058

IUPAC Name

(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

Traditional Name

(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])[C@]([H])(CCCCCCCC([O-])=O)OO

InChI Identifier

InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1

InChI Key

JGUNZIWGNMQSBM-UINYOVNOSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Hydroperoxy fatty acid
Unsaturated fatty acid
Fatty acid
Allylic hydroperoxide
Hydroperoxide
Peroxol
Monocarboxylic acid or derivatives
Alkyl hydroperoxide
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid anion (CHEBI:60955 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	5.83	ALOGPS
logP	5.64	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.59 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	102.22 m³·mol⁻¹	ChemAxon
Polarizability	37.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-0293000000-518cd41397f543578581	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0490000000-fe44022c624c54fdbe1c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006w-3950000000-a8c22f52a24024af351c	2019-02-23	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	235.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	34.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	662.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	762.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1016.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	602.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3247.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	95.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	473.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	809.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	604.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	353.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	244.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	8.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	557.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	612.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	508.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1801.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2231.9

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces
Eukaryota/Fungi	Ascomycota	3

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0303982

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030132

KNApSAcK ID

Not Available

Chemspider ID

26332052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

60955

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (9S)-hydroperoxy-(10E,12Z)-octadecadienoic acid (MMDBc0054079)

MOL for #<Metabolite:0x00007f9ac4028828>

3D MOL for #<Metabolite:0x00007f9ac4028828>

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3D-SDF for #<Metabolite:0x00007f9ac4028828>

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Structure for #<Metabolite:0x00007f9ac4028828>

3D Structure for #<Metabolite:0x00007f9ac4028828>