Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:57:25 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062737

Secondary Accession Numbers

HMDB62737

Metabolite Identification

Common Name

(9E)-10-nitrooctadecenoic Acid

Description

(9E)-10-nitrooctadecenoic Acid, also known as 10-Nitroelaidic acid or (e)-10-Nitrooctadec-9-enoate, is classified as a member of the Long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (9E)-10-nitrooctadecenoic Acid is considered to be practically insoluble (in water) and acidic. (9E)-10-nitrooctadecenoic Acid is a fatty acid lipid molecule

Structure

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

HMDB0062737
     RDKit          3D
(9E)-10-nitrooctadecenoic Acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.6407   -0.1465   -1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    0.9656   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    0.5458   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.7176    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    1.3882    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.2216    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.4865    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.7193    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.3877   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.3406   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.5852    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.7668    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.6205    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.4311    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.4483   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    0.7323   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    0.8182   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460   -0.3905   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776   -1.4708   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -0.3106   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.1130   -1.8581 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3360    1.0619   -2.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.0552   -2.8276 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.4820   -0.3801   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    0.2386   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478   -1.0372   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714    1.8905   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    1.2183   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8208    0.1823    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833   -0.2623   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    2.0750   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655    2.5841    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    2.3052    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.1526    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -0.6917    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.0923    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.5773   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    1.3875    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -1.5395    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.9949    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.0821   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -0.6676    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.3230    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.8950    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -2.7153    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -2.5289    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -1.6401   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.5241    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -0.4680    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -1.3974   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.3315   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    1.6787   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    0.6139    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    1.7291   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189    0.9854   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8192   -1.0777    0.2199 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  9 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
M  CHG  2  21   1  23  -1
M  END


  Mrv1652303231706572D          

 24 23  0  0  0  0            999 V2000
    2.2836   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062737

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC(O)=O)=C(\CCCCCCCC)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+

> <INCHI_KEY>
WRADPCFZZWXOTI-BMRADRMJSA-N

> <FORMULA>
C18H33NO4

> <MOLECULAR_WEIGHT>
327.465

> <EXACT_MASS>
327.240958547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.492114225085885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-10-nitrooctadec-9-enoic acid

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.964856689333333

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
93.77479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-10-nitrooctadec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062737
     RDKit          3D
(9E)-10-nitrooctadecenoic Acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.6407   -0.1465   -1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    0.9656   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    0.5458   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.7176    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    1.3882    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.2216    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.4865    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.7193    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.3877   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.3406   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.5852    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.7668    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.6205    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.4311    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.4483   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    0.7323   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    0.8182   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460   -0.3905   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776   -1.4708   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -0.3106   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.1130   -1.8581 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3360    1.0619   -2.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.0552   -2.8276 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.4820   -0.3801   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    0.2386   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478   -1.0372   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714    1.8905   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    1.2183   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8208    0.1823    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833   -0.2623   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    2.0750   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655    2.5841    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    2.3052    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.1526    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -0.6917    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.0923    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.5773   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    1.3875    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -1.5395    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.9949    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.0821   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -0.6676    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.3230    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.8950    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -2.7153    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -2.5289    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -1.6401   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.5241    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -0.4680    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -1.3974   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.3315   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    1.6787   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    0.6139    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    1.7291   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189    0.9854   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8192   -1.0777    0.2199 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  9 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
M  CHG  2  21   1  23  -1
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       4.263  -2.461   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.263  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266  -4.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932  -2.461   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.929  -4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.929  -6.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.595  -7.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.262  -6.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.072  -7.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.406  -6.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.739  -7.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.073  -6.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.407  -7.081   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.595  -4.001   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.262  -4.771   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.595  -2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0062737
HETATM    1  C1  UNL     1      -7.641  -0.147  -1.922  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.778   0.966  -1.341  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.126   0.546  -0.056  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.292   1.718   0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.594   1.388   1.735  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.664   0.222   1.636  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.577   0.486   0.614  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.630  -0.719   0.523  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.604  -0.388  -0.488  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.663  -0.341  -0.142  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.218  -0.585   1.182  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.166  -1.767   1.218  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.338  -1.620   0.312  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.217  -0.431   0.599  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.356  -0.448  -0.428  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.248   0.732  -0.163  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.401   0.818  -1.114  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.246  -0.391  -1.022  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.878  -1.471  -1.522  1.00  0.00           O  
HETATM   20  O2  UNL     1       9.462  -0.311  -0.370  1.00  0.00           O  
HETATM   21  N1  UNL     1      -1.000  -0.113  -1.858  1.00  0.00           N1+
HETATM   22  O3  UNL     1      -1.336   1.062  -2.101  1.00  0.00           O  
HETATM   23  O4  UNL     1      -1.012  -1.055  -2.828  1.00  0.00           O1-
HETATM   24  H1  UNL     1      -8.482  -0.380  -1.237  1.00  0.00           H  
HETATM   25  H2  UNL     1      -8.109   0.239  -2.853  1.00  0.00           H  
HETATM   26  H3  UNL     1      -7.048  -1.037  -2.135  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.371   1.890  -1.189  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.991   1.218  -2.078  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.821   0.182   0.700  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.383  -0.262  -0.319  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.599   2.075  -0.348  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.966   2.584   0.660  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.079   2.305   2.073  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.396   1.153   2.477  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.231  -0.692   1.398  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.169   0.092   2.615  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.048   0.577  -0.373  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.011   1.387   0.898  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.295  -1.539   0.093  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.279  -0.995   1.502  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.364  -0.082  -0.970  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.548  -0.668   2.022  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.872   0.323   1.408  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.554  -1.895   2.255  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.661  -2.715   0.972  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.984  -2.529   0.482  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.017  -1.640  -0.734  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.680   0.524   0.429  1.00  0.00           H  
HETATM   49  H26 UNL     1       4.692  -0.468   1.581  1.00  0.00           H  
HETATM   50  H27 UNL     1       5.884  -1.397  -0.308  1.00  0.00           H  
HETATM   51  H28 UNL     1       4.935  -0.332  -1.459  1.00  0.00           H  
HETATM   52  H29 UNL     1       5.684   1.679  -0.184  1.00  0.00           H  
HETATM   53  H30 UNL     1       6.639   0.614   0.874  1.00  0.00           H  
HETATM   54  H31 UNL     1       7.990   1.729  -0.823  1.00  0.00           H  
HETATM   55  H32 UNL     1       7.019   0.985  -2.144  1.00  0.00           H  
HETATM   56  H33 UNL     1       9.819  -1.078   0.220  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   10   21
CONECT   10   11   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   19   20
CONECT   20   56
CONECT   21   22   22   23
END

HMDB0062737
     RDKit          3D
(9E)-10-nitrooctadecenoic Acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.6407   -0.1465   -1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    0.9656   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    0.5458   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.7176    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    1.3882    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.2216    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.4865    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.7193    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.3877   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.3406   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.5852    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.7668    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.6205    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.4311    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.4483   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    0.7323   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    0.8182   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460   -0.3905   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776   -1.4708   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -0.3106   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.1130   -1.8581 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3360    1.0619   -2.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.0552   -2.8276 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.4820   -0.3801   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    0.2386   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478   -1.0372   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714    1.8905   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    1.2183   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8208    0.1823    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833   -0.2623   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    2.0750   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655    2.5841    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    2.3052    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.1526    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -0.6917    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.0923    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.5773   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    1.3875    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -1.5395    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.9949    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.0821   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -0.6676    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.3230    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.8950    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -2.7153    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -2.5289    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -1.6401   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.5241    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -0.4680    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -1.3974   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.3315   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    1.6787   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    0.6139    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    1.7291   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189    0.9854   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8192   -1.0777    0.2199 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  9 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
M  CHG  2  21   1  23  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-10-Nitrooctadec-9-enoic acid	ChEBI
10-Nitro-9E-octadecenoic acid	ChEBI
10-Nitroelaidic acid	ChEBI
(e)-10-Nitrooctadec-9-enoate	Generator
10-Nitro-9E-octadecenoate	Generator
10-Nitroelaidate	Generator
(9E)-10-Nitrooctadecenoate	Generator
9-OA-NO2	MeSH
10-Nitro-oleic acid	MeSH
9-Nitro-oleic acid	MeSH

Chemical Formula

C₁₈H₃₃NO₄

Average Molecular Weight

327.465

Monoisotopic Molecular Weight

327.240958547

IUPAC Name

(9E)-10-nitrooctadec-9-enoic acid

Traditional Name

(9E)-10-nitrooctadec-9-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC(O)=O)=C(\CCCCCCCC)N(=O)=O

InChI Identifier

InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+

InChI Key

WRADPCFZZWXOTI-BMRADRMJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Nitro fatty acid
Unsaturated fatty acid
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:86285 )
monounsaturated fatty acid (CHEBI:86285 )
nitro fatty acid (CHEBI:86285 )
Nitro fatty acids (LMFA01120003 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062737)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00077 g/l	ALOGPS
LogP	5.26	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.26	ALOGPS
logP	5.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	93.77 m³·mol⁻¹	ChemAxon
Polarizability	39.49 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.208	31661259
DarkChem	[M-H]-	185.241	31661259
DeepCCS	[M+H]+	193.716	30932474
DeepCCS	[M-H]-	191.359	30932474
DeepCCS	[M-2H]-	224.244	30932474
DeepCCS	[M+Na]+	199.81	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.1	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.49 minutes	32390414
Predicted by Siyang on May 30, 2022	23.2142 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3293.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	612.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	247.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	322.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	607.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1009.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	957.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2109.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	631.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2003.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	777.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	649.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	590.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(9E)-10-nitrooctadecenoic Acid	[H]\C(CCCCCCCC(O)=O)=C(\CCCCCCCC)N(=O)=O	3914.0	Standard polar	33892256
(9E)-10-nitrooctadecenoic Acid	[H]\C(CCCCCCCC(O)=O)=C(\CCCCCCCC)N(=O)=O	2370.2	Standard non polar	33892256
(9E)-10-nitrooctadecenoic Acid	[H]\C(CCCCCCCC(O)=O)=C(\CCCCCCCC)N(=O)=O	2544.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(9E)-10-nitrooctadecenoic Acid,1TMS,isomer #1	CCCCCCCC/C(=C\CCCCCCCC(=O)O[Si](C)(C)C)[N+](=O)[O-]	2584.9	Semi standard non polar	33892256
(9E)-10-nitrooctadecenoic Acid,1TBDMS,isomer #1	CCCCCCCC/C(=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-]	2844.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (9E)-10-nitrooctadecenoic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8290000000-3b45586367964b741ff1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9E)-10-nitrooctadecenoic Acid GC-MS (1 TMS) - 70eV, Positive	splash10-00gi-9534000000-cebb7117bd375cacb44a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9E)-10-nitrooctadecenoic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 10V, Positive-QTOF	splash10-03di-0039000000-a71883c65a8e4edf2a43	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 20V, Positive-QTOF	splash10-044i-3963000000-43f44c5037320fc9cf1f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 40V, Positive-QTOF	splash10-06r7-9330000000-d9c2f70adf98271865fe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 10V, Negative-QTOF	splash10-056r-0109000000-926d02278606eb0e56c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 20V, Negative-QTOF	splash10-0adi-0936000000-090291a6dcf99455ed91	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 40V, Negative-QTOF	splash10-0a4l-9420000000-e0c725a1ff0f6c5658b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 10V, Negative-QTOF	splash10-0002-9002000000-158578942a1f82aaabe8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 20V, Negative-QTOF	splash10-0002-9000000000-a0441e6336543cb88423	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 40V, Negative-QTOF	splash10-0002-9000000000-a0441e6336543cb88423	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 10V, Positive-QTOF	splash10-06vi-1629000000-aec45d49e1efaac47660	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 20V, Positive-QTOF	splash10-03di-2494000000-f32360f528592a21e3a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9E)-10-nitrooctadecenoic Acid 40V, Positive-QTOF	splash10-0a4i-9400000000-a1fc2ddb1e51d5a60bad	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24836820

PDB ID

Not Available

ChEBI ID

86285

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (9E)-10-nitrooctadecenoic Acid (HMDB0062737)

MOL for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

3D MOL for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

3D SDF for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

3D-SDF for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

PDB for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

3D PDB for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

SMILES for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

INCHI for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

Structure for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

3D Structure for HMDB0062737 ((9E)-10-nitrooctadecenoic Acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra