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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:17:16 UTC

Update Date

2021-09-14 14:57:12 UTC

HMDB ID

HMDB0061661

Secondary Accession Numbers

HMDB61661

Metabolite Identification

Common Name

9-hydroxyoctadecanoic acid

Description

9-hydroxyoctadecanoic acid, also known as 9-hydroxystearate or 18:0(9-OH), 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. 9-hydroxyoctadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061661
     RDKit          3D
9-hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.4299   -1.3710    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.8958    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -0.7133   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    0.0811    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    1.2706   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    2.0375   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    1.2168    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.7072   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.1341   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    0.5512   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.9657    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.3146   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.5295    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -0.2347    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    0.6496    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    0.0280    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -0.3379   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0244   -0.9749   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5070   -1.3031   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382   -2.2660   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5049   -0.5399   -2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194   -0.5322    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   -1.0974    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889   -2.2176    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -2.6012   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.4650    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -1.0900   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -0.0455   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -0.5460    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    0.4604    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    1.0231   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    1.9636   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    2.2915    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    2.9920   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.4025    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.9273    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.5190   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.1182   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.1366   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.4216   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.4536   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    1.8198    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -1.1808    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.6622   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.8035    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.4701   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.1529    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -0.5463   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.9635    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    1.5854    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454    0.7821    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351   -0.8269    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242   -1.0615   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    0.6113   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6656   -0.2321    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662   -1.8707    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5883   -0.4523   -3.0471 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  1  0
 10 11  1  0
 10 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  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
M  END


  Mrv0541 04111415172D          

 21 20  0  0  0  0            999 V2000
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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
 11 12  1  0  0  0  0
 11 13  1  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
M  END
> <DATABASE_ID>
HMDB0061661

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

> <INCHI_KEY>
RKHXDCVAPIMDMG-UHFFFAOYSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.4766

> <EXACT_MASS>
300.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40307073590938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
5.759001580666666

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.484172992642115

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615326145544296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748235273973116

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.9551

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DL-9-hydroxy stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061661
     RDKit          3D
9-hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.4299   -1.3710    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.8958    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -0.7133   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    0.0811    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    1.2706   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    2.0375   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    1.2168    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.7072   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.1341   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    0.5512   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.9657    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.3146   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.5295    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -0.2347    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    0.6496    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    0.0280    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -0.3379   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0244   -0.9749   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5070   -1.3031   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382   -2.2660   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5049   -0.5399   -2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194   -0.5322    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   -1.0974    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889   -2.2176    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -2.6012   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.4650    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -1.0900   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -0.0455   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -0.5460    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    0.4604    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    1.0231   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    1.9636   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    2.2915    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    2.9920   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.4025    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.9273    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.5190   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.1182   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.1366   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.4216   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.4536   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    1.8198    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -1.1808    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.6622   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.8035    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.4701   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.1529    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -0.5463   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.9635    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    1.5854    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454    0.7821    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351   -0.8269    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242   -1.0615   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    0.6113   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6656   -0.2321    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662   -1.8707    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5883   -0.4523   -3.0471 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  1  0
 10 11  1  0
 10 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  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
M  END

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.146  11.439   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.480   9.129   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.149   9.129   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0061661
HETATM    1  C1  UNL     1       7.430  -1.371   1.740  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.045  -1.896   0.394  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.746  -0.713  -0.513  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.604   0.081   0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.239   1.271  -0.738  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.112   2.038  -0.101  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.843   1.217   0.081  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.305   0.707  -1.200  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.097  -0.134  -1.073  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.057   0.551  -0.459  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.205   0.966   0.817  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.313  -0.315  -0.440  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.401   0.529   0.221  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.705  -0.235   0.297  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.725   0.650   0.956  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.075   0.028   1.103  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.641  -0.338  -0.233  1.00  0.00           C  
HETATM   18  C17 UNL     1      -8.024  -0.975  -0.093  1.00  0.00           C  
HETATM   19  C18 UNL     1      -8.507  -1.303  -1.449  1.00  0.00           C  
HETATM   20  O2  UNL     1      -8.038  -2.266  -2.104  1.00  0.00           O  
HETATM   21  O3  UNL     1      -9.505  -0.540  -2.034  1.00  0.00           O  
HETATM   22  H1  UNL     1       8.119  -0.532   1.621  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.480  -1.097   2.280  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.889  -2.218   2.301  1.00  0.00           H  
HETATM   25  H4  UNL     1       7.753  -2.601  -0.038  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.082  -2.465   0.533  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.410  -1.090  -1.501  1.00  0.00           H  
HETATM   28  H7  UNL     1       7.627  -0.046  -0.607  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.710  -0.546   0.224  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.949   0.460   1.079  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.944   1.023  -1.778  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.125   1.964  -0.745  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.442   2.291   0.948  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.906   2.992  -0.607  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.026   0.403   0.776  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.149   1.927   0.624  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.083   1.519  -1.940  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.146   0.118  -1.682  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.306  -1.137  -0.612  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.800  -0.422  -2.137  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.307   1.454  -1.065  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.253   1.820   1.048  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.148  -1.181   0.237  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.612  -0.662  -1.429  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.095   0.803   1.247  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.533   1.470  -0.346  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.612  -1.153   0.904  1.00  0.00           H  
HETATM   48  H27 UNL     1      -4.058  -0.546  -0.700  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.346   0.963   1.969  1.00  0.00           H  
HETATM   50  H29 UNL     1      -4.782   1.585   0.368  1.00  0.00           H  
HETATM   51  H30 UNL     1      -6.745   0.782   1.557  1.00  0.00           H  
HETATM   52  H31 UNL     1      -6.035  -0.827   1.809  1.00  0.00           H  
HETATM   53  H32 UNL     1      -6.024  -1.061  -0.797  1.00  0.00           H  
HETATM   54  H33 UNL     1      -6.811   0.611  -0.795  1.00  0.00           H  
HETATM   55  H34 UNL     1      -8.666  -0.232   0.382  1.00  0.00           H  
HETATM   56  H35 UNL     1      -7.966  -1.871   0.558  1.00  0.00           H  
HETATM   57  H36 UNL     1      -9.588  -0.452  -3.047  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   12   41
CONECT   11   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   20   21
CONECT   21   57
END

HMDB0061661
     RDKit          3D
9-hydroxyoctadecanoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.4299   -1.3710    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.8958    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -0.7133   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    0.0811    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    1.2706   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    2.0375   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    1.2168    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.7072   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.1341   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    0.5512   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.9657    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.3146   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.5295    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -0.2347    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    0.6496    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    0.0280    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -0.3379   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0244   -0.9749   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5070   -1.3031   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382   -2.2660   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5049   -0.5399   -2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194   -0.5322    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   -1.0974    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889   -2.2176    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -2.6012   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.4650    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -1.0900   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -0.0455   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -0.5460    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    0.4604    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    1.0231   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    1.9636   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    2.2915    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    2.9920   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.4025    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.9273    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.5190   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.1182   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.1366   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.4216   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.4536   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    1.8198    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -1.1808    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.6622   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.8035    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.4701   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -1.1529    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -0.5463   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.9635    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    1.5854    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454    0.7821    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351   -0.8269    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242   -1.0615   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    0.6113   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6656   -0.2321    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662   -1.8707    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5883   -0.4523   -3.0471 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  1  0
 10 11  1  0
 10 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  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Hydroxystearic acid	ChEBI
9-Hydroxystearate	Generator
9-Hydroxyoctadecanoate	Generator
DL-9-Hydroxy stearate	HMDB
9-Hydroxystearic acid, (R)-isomer	HMDB
9-Hydroxystearic acid, (S)-isomer	HMDB
18:0(9-OH)	HMDB
9-hydroxystearic acid	HMDB
9-DL-Hydroxystearic acid	HMDB
9-hydroxyoctadecanoic acid	SMPDB, ChEMBL

Chemical Formula

C₁₈H₃₆O₃

Average Molecular Weight

300.4766

Monoisotopic Molecular Weight

300.266445018

IUPAC Name

9-hydroxyoctadecanoic acid

Traditional Name

DL-9-hydroxy stearic acid

CAS Registry Number

3384-24-5

SMILES

CCCCCCCCCC(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

InChI Key

RKHXDCVAPIMDMG-UHFFFAOYSA-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
Hydroxy fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000127 )

Ontology

Not Available

Exogenous (DrugBank: DB14673)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	6.6	ALOGPS
logP	5.76	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-1.3	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	16	ChemAxon
Refractivity	87.96 m³·mol⁻¹	ChemAxon
Polarizability	39.4 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]+	178.307	31661259
DarkChem	[M-H]-	179.926	31661259
DeepCCS	[M+H]+	181.297	30932474
DeepCCS	[M-H]-	177.278	30932474
DeepCCS	[M-2H]-	214.504	30932474
DeepCCS	[M+Na]+	190.389	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	183.7	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.	10.47 minutes	32390414
Predicted by Siyang on May 30, 2022	19.386 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2890.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	454.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	219.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	515.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	866.6 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	740.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1798.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	561.0 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	1781.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	607.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	435.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	395.3 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	18.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-hydroxyoctadecanoic acid	CCCCCCCCCC(O)CCCCCCCC(O)=O	3527.4	Standard polar	33892256
9-hydroxyoctadecanoic acid	CCCCCCCCCC(O)CCCCCCCC(O)=O	2242.8	Standard non polar	33892256
9-hydroxyoctadecanoic acid	CCCCCCCCCC(O)CCCCCCCC(O)=O	2360.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-hydroxyoctadecanoic acid,1TMS,isomer #1	CCCCCCCCCC(CCCCCCCC(=O)O)O[Si](C)(C)C	2398.2	Semi standard non polar	33892256
9-hydroxyoctadecanoic acid,1TMS,isomer #2	CCCCCCCCCC(O)CCCCCCCC(=O)O[Si](C)(C)C	2394.5	Semi standard non polar	33892256
9-hydroxyoctadecanoic acid,2TMS,isomer #1	CCCCCCCCCC(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2431.9	Semi standard non polar	33892256
9-hydroxyoctadecanoic acid,1TBDMS,isomer #1	CCCCCCCCCC(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2658.0	Semi standard non polar	33892256
9-hydroxyoctadecanoic acid,1TBDMS,isomer #2	CCCCCCCCCC(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2652.2	Semi standard non polar	33892256
9-hydroxyoctadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCC(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2919.4	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 - 9-hydroxyoctadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-5960000000-67d4a3ee725d98ea5079	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-hydroxyoctadecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9221100000-40291ebb4fcd287b4f94	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-hydroxyoctadecanoic 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 - 9-hydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-001i-0091000000-a8b75bfa492bb7b7a6bb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-00lr-4590000000-707498b5a5d0782fba8a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-052f-9310000000-d98636c703945e990ce5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-9ed230f17ba467cf5117	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-001j-0190000000-ad303d7daac63b55897e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9720000000-2a81d53dd37fec6d66c6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 10V, Positive-QTOF	splash10-001i-1192000000-d0d69d9ec9ab6dff6a82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 20V, Positive-QTOF	splash10-05o9-8791000000-82f26033195314948cd3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-0733a826b61d567db382	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-e9b39aa68d7e6aa56e30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 20V, Negative-QTOF	splash10-000t-0090000000-64977f103ae09315cd25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-hydroxyoctadecanoic acid 40V, Negative-QTOF	splash10-002f-6690000000-3b12976292afd5ad2c2a	2021-09-24	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

9570127

PDB ID

Not Available

ChEBI ID

136638

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.
The AOCS Lipid Library [Link]

Showing metabocard for 9-hydroxyoctadecanoic acid (HMDB0061661)

MOL for HMDB0061661 (9-hydroxyoctadecanoic acid)

3D MOL for HMDB0061661 (9-hydroxyoctadecanoic acid)

3D SDF for HMDB0061661 (9-hydroxyoctadecanoic acid)

3D-SDF for HMDB0061661 (9-hydroxyoctadecanoic acid)

PDB for HMDB0061661 (9-hydroxyoctadecanoic acid)

3D PDB for HMDB0061661 (9-hydroxyoctadecanoic acid)

SMILES for HMDB0061661 (9-hydroxyoctadecanoic acid)

INCHI for HMDB0061661 (9-hydroxyoctadecanoic acid)

Structure for HMDB0061661 (9-hydroxyoctadecanoic acid)

3D Structure for HMDB0061661 (9-hydroxyoctadecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra