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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:44 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031060

Secondary Accession Numbers

HMDB31060

Metabolite Identification

Common Name

(R)-2-Hydroxysterculic acid

Description

(R)-2-Hydroxysterculic acid belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on (R)-2-Hydroxysterculic acid.

Structure

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

HMDB0031060
     RDKit          3D
(R)-2-Hydroxysterculic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.4759   -2.3207   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8722   -0.9937   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402   -0.1603   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    0.2999   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -0.7246    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.0945    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.7197    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    1.3346    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    2.1468    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.3757    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.9416    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.5683   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    1.1473   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    0.7499   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.3410   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.8374   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166   -1.2638   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -1.6314   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -2.4332    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -2.3282    1.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -3.6357    0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    3.2843    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -2.6483   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6264   -2.4219    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -3.1438   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5287   -1.2092   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630   -0.4451    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1012    0.7666   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -0.7203   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.9731   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    1.0386    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -1.4228   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -1.3379    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410    0.5128    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -0.9390    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.1282    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    1.6087    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    0.4950    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    1.9791    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.6916    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.0165    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.6738   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.3782   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.3217    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    2.0459    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    1.6096   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -0.0913   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.0161   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.1755   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -0.4999    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -1.6590   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.4093    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -2.5857   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -3.8922    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    3.1847   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    4.3002    0.4815 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
 17 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22  9  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
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
M  END


  Mrv0541 05061305422D          

 22 22  0  0  0  0            999 V2000
    7.8592   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.0638    0.0000 O   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  7  1  0  0  0  0
  9  6  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  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031060

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)

> <INCHI_KEY>
NIMPMJIXSJYVEO-UHFFFAOYSA-N

> <FORMULA>
C19H34O3

> <MOLECULAR_WEIGHT>
310.4715

> <EXACT_MASS>
310.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.512006211398656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.491160506000001

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148888094805

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091471679711538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528713156466

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.05519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031060
     RDKit          3D
(R)-2-Hydroxysterculic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.4759   -2.3207   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8722   -0.9937   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402   -0.1603   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    0.2999   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -0.7246    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.0945    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.7197    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    1.3346    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    2.1468    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.3757    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.9416    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.5683   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    1.1473   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    0.7499   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.3410   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.8374   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166   -1.2638   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -1.6314   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -2.4332    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -2.3282    1.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -3.6357    0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    3.2843    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -2.6483   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6264   -2.4219    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -3.1438   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5287   -1.2092   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630   -0.4451    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1012    0.7666   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -0.7203   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.9731   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    1.0386    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -1.4228   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -1.3379    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410    0.5128    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -0.9390    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.1282    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    1.6087    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    0.4950    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    1.9791    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.6916    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.0165    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.6738   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.3782   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.3217    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    2.0459    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    1.6096   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -0.0913   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.0161   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.1755   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -0.4999    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -1.6590   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.4093    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -2.5857   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -3.8922    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    3.1847   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    4.3002    0.4815 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
 17 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22  9  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
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  22.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  21.449   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  19.909   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  19.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  17.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  16.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565  10.876   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  11.646   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  15.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.898  11.646   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897  10.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  14.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.232  10.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  11.646   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.106  11.646   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  12.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.566  11.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.770  10.876   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.104  11.646   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.770   9.336   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.437  10.876   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.104  13.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   16                                                       
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   16   17                                                       
CONECT   16   12   15   17                                                  
CONECT   17   13   15   16                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18   21   22                                                  
CONECT   20   18                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0031060
HETATM    1  C1  UNL     1      -7.476  -2.321  -0.051  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.872  -0.994  -0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.740  -0.160  -1.066  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.734   0.300  -0.089  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.959  -0.725   0.666  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.930  -0.094   1.614  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.963   0.720   0.801  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.923   1.335   1.731  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.949   2.147   0.964  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.363   2.376   0.583  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.770   1.942   0.686  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.369   1.568  -0.654  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.817   1.147  -0.363  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.528   0.750  -1.618  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.938   0.341  -1.349  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.975  -0.837  -0.407  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.417  -1.264  -0.129  1.00  0.00           C  
HETATM   18  O1  UNL     1       8.059  -1.631  -1.307  1.00  0.00           O  
HETATM   19  C18 UNL     1       7.348  -2.433   0.758  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.808  -2.328   1.877  1.00  0.00           O  
HETATM   21  O3  UNL     1       7.875  -3.636   0.358  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.649   3.284   0.060  1.00  0.00           C  
HETATM   23  H1  UNL     1      -6.469  -2.648  -0.367  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.626  -2.422   1.053  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.157  -3.144  -0.474  1.00  0.00           H  
HETATM   26  H4  UNL     1      -8.529  -1.209  -1.503  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.563  -0.445   0.086  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.101   0.767  -1.615  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.168  -0.720  -1.879  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.027   0.973  -0.680  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.181   1.039   0.645  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.444  -1.423  -0.018  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.617  -1.338   1.335  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.441   0.513   2.386  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.370  -0.939   2.075  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.458   0.128   0.018  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.445   1.609   0.313  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.412   0.495   2.251  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.380   1.979   2.483  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.421   2.692   1.173  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.857   1.016   1.322  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.863   0.674  -1.073  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.335   2.378  -1.384  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.714   0.322   0.375  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.306   2.046   0.062  1.00  0.00           H  
HETATM   46  H24 UNL     1       4.483   1.610  -2.314  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.977  -0.091  -2.091  1.00  0.00           H  
HETATM   48  H26 UNL     1       6.447   0.016  -2.282  1.00  0.00           H  
HETATM   49  H27 UNL     1       6.526   1.175  -0.906  1.00  0.00           H  
HETATM   50  H28 UNL     1       5.561  -0.500   0.565  1.00  0.00           H  
HETATM   51  H29 UNL     1       5.393  -1.659  -0.842  1.00  0.00           H  
HETATM   52  H30 UNL     1       7.980  -0.409   0.334  1.00  0.00           H  
HETATM   53  H31 UNL     1       8.239  -2.586  -1.324  1.00  0.00           H  
HETATM   54  H32 UNL     1       8.842  -3.892   0.366  1.00  0.00           H  
HETATM   55  H33 UNL     1      -0.847   3.185  -1.032  1.00  0.00           H  
HETATM   56  H34 UNL     1      -0.781   4.300   0.481  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   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   10   22
CONECT   10   11   22
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   20   21
CONECT   21   54
CONECT   22   55   56
END

HMDB0031060
     RDKit          3D
(R)-2-Hydroxysterculic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.4759   -2.3207   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8722   -0.9937   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402   -0.1603   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    0.2999   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -0.7246    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.0945    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.7197    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    1.3346    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    2.1468    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.3757    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.9416    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.5683   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    1.1473   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    0.7499   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.3410   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.8374   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166   -1.2638   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -1.6314   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -2.4332    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -2.3282    1.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -3.6357    0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    3.2843    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -2.6483   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6264   -2.4219    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -3.1438   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5287   -1.2092   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630   -0.4451    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1012    0.7666   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -0.7203   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.9731   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811    1.0386    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -1.4228   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -1.3379    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410    0.5128    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -0.9390    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.1282    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    1.6087    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    0.4950    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    1.9791    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.6916    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.0165    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.6738   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.3782   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.3217    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    2.0459    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    1.6096   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -0.0913   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.0161   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.1755   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -0.4999    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -1.6590   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -0.4093    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -2.5857   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -3.8922    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    3.1847   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    4.3002    0.4815 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
 17 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22  9  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
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-2-Hydroxysterculate	Generator
2-Hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoate;	HMDB

Chemical Formula

C₁₉H₃₄O₃

Average Molecular Weight

310.4715

Monoisotopic Molecular Weight

310.250794954

IUPAC Name

2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

Traditional Name

2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

CAS Registry Number

14602-38-1

SMILES

CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1

InChI Identifier

InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)

InChI Key

NIMPMJIXSJYVEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Medium-chain fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031060)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031060)

Source

Endogenous

Endogenous (HMDB: HMDB0031060)

Plant

Plant (HMDB: HMDB0031060)

Animal

Animal (HMDB: HMDB0031060)

Exogenous

Food

Food (HMDB: HMDB0031060)

Nut

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0031060)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031060)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031060)

Lipid metabolism pathway (HMDB: HMDB0031060)

Cellular process

Cell signaling (HMDB: HMDB0031060)

Biochemical process

Lipid transport (HMDB: HMDB0031060)

Role

Biological role

Energy source (HMDB: HMDB0031060)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031060)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	5.46	ALOGPS
logP	5.49	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	91.06 m³·mol⁻¹	ChemAxon
Polarizability	39.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	180.656	31661259
DarkChem	[M-H]-	178.246	31661259
DeepCCS	[M+H]+	188.26	30932474
DeepCCS	[M-H]-	185.681	30932474
DeepCCS	[M-2H]-	219.379	30932474
DeepCCS	[M+Na]+	196.008	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	184.0	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	185.2	32859911
AllCCS	[M+Na-2H]-	186.5	32859911
AllCCS	[M+HCOO]-	188.0	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.	9.98 minutes	32390414
Predicted by Siyang on May 30, 2022	21.6854 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.18 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2904.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	566.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	277.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	900.1 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	862.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	133.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1981.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	590.2 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	1862.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	724.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	479.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	606.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	558.2 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	10.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Hydroxysterculic acid	CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1	3539.1	Standard polar	33892256
(R)-2-Hydroxysterculic acid	CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1	2385.4	Standard non polar	33892256
(R)-2-Hydroxysterculic acid	CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1	2417.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Hydroxysterculic acid,1TMS,isomer #1	CCCCCCCCC1=C(CCCCCCC(O[Si](C)(C)C)C(=O)O)C1	2403.1	Semi standard non polar	33892256
(R)-2-Hydroxysterculic acid,1TMS,isomer #2	CCCCCCCCC1=C(CCCCCCC(O)C(=O)O[Si](C)(C)C)C1	2387.6	Semi standard non polar	33892256
(R)-2-Hydroxysterculic acid,2TMS,isomer #1	CCCCCCCCC1=C(CCCCCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1	2423.5	Semi standard non polar	33892256
(R)-2-Hydroxysterculic acid,1TBDMS,isomer #1	CCCCCCCCC1=C(CCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C1	2623.8	Semi standard non polar	33892256
(R)-2-Hydroxysterculic acid,1TBDMS,isomer #2	CCCCCCCCC1=C(CCCCCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C1	2615.4	Semi standard non polar	33892256
(R)-2-Hydroxysterculic acid,2TBDMS,isomer #1	CCCCCCCCC1=C(CCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1	2876.6	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 - (R)-2-Hydroxysterculic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bc-6490000000-4f8a97ec73ad18dd5cf2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Hydroxysterculic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00kr-9614200000-7b8c9c6def12cc828d3e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Hydroxysterculic 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 - (R)-2-Hydroxysterculic acid 10V, Positive-QTOF	splash10-01ox-0193000000-1a847e531bc18c72490e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 20V, Positive-QTOF	splash10-00ks-3980000000-95897ee5ad6989511150	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 40V, Positive-QTOF	splash10-052g-9630000000-bded3efafbebd079161b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 10V, Negative-QTOF	splash10-0a4i-1069000000-2dfc128c7ada19e3f729	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 20V, Negative-QTOF	splash10-07bf-0091000000-b0ac824d817d2767ac82	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 40V, Negative-QTOF	splash10-09a4-7290000000-8bbf5a629f993d852ade	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 10V, Negative-QTOF	splash10-0a4i-0039000000-e5790e475e699f451076	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 20V, Negative-QTOF	splash10-0a4i-0049000000-180c04daed9788175e65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 40V, Negative-QTOF	splash10-0006-9000000000-fdc3dc3cba3fab823b61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 10V, Positive-QTOF	splash10-03di-3159000000-f211444e8c7f247115fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 20V, Positive-QTOF	splash10-08fr-9535000000-4eedc051559b0ac5fa86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 40V, Positive-QTOF	splash10-052f-9100000000-384cb8f0c2b1a2e13768	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB003062

KNApSAcK ID

Not Available

Chemspider ID

35013309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751126

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (R)-2-Hydroxysterculic acid (HMDB0031060)

MOL for HMDB0031060 ((R)-2-Hydroxysterculic acid)

3D MOL for HMDB0031060 ((R)-2-Hydroxysterculic acid)

3D SDF for HMDB0031060 ((R)-2-Hydroxysterculic acid)

3D-SDF for HMDB0031060 ((R)-2-Hydroxysterculic acid)

PDB for HMDB0031060 ((R)-2-Hydroxysterculic acid)

3D PDB for HMDB0031060 ((R)-2-Hydroxysterculic acid)

SMILES for HMDB0031060 ((R)-2-Hydroxysterculic acid)

INCHI for HMDB0031060 ((R)-2-Hydroxysterculic acid)

Structure for HMDB0031060 ((R)-2-Hydroxysterculic acid)

3D Structure for HMDB0031060 ((R)-2-Hydroxysterculic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra