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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:51:40 UTC
Update Date2022-09-01 02:27:02 UTC
Metabolite IDMMDBc0054079
Metabolite Identification
Common Name(9S)-hydroperoxy-(10E,12Z)-octadecadienoic acid
Description9(S)-HPODE(1-), also known as 9(S)-HPOD(1-), 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. Based on a literature review a significant number of articles have been published on 9(S)-HPODE(1-).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4d9705c58>


  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
Download

3D MOL for #<Metabolite:0x00007fa4d9705c58>

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
Download

3D SDF for #<Metabolite:0x00007fa4d9705c58>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007fa4d9705c58>

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
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PDB for #<Metabolite:0x00007fa4d9705c58>

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
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3D PDB for #<Metabolite:0x00007fa4d9705c58>

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
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SMILES for #<Metabolite:0x00007fa4d9705c58>

[H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])[C@]([H])(CCCCCCCC([O-])=O)OO
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INCHI for #<Metabolite:0x00007fa4d9705c58>

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
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Synonyms
ValueSource
(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoateChEBI
(9S)-Hydroperoxy-(10E,12Z)-octadecadienoateChEBI
(9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoateChEBI
9(S)-HPOD(1-)ChEBI
(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acidGenerator
(9S)-Hydroperoxy-(10E,12Z)-octadecadienoic acidGenerator
(9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acidGenerator
(9S,10E,12Z)-9-Hydroperoxyoctadeca-10,12-dienoateChEBI
(9S,10E,12Z)-9-Hydroperoxyoctadeca-10,12-dienoic acidGenerator
Molecular FormulaC18H31O4
Average Mass311.443
Monoisotopic Mass311.222783058
IUPAC Name(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
Traditional Name(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
CAS Registry NumberNot 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 KeyJGUNZIWGNMQSBM-UINYOVNOSA-M