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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:38:28 UTC

Update Date

2021-09-23 06:38:28 UTC

HMDB ID

HMDB0302107

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9,10-Epoxy-18-hydroxy-octadecanoic acid

Description

9,10-epoxy-18-hydroxy-octadecanoic acid, also known as 9,10-epoxy-18-hydroxystearate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 9,10-epoxy-18-hydroxy-octadecanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 9,10-epoxy-18-hydroxy-octadecanoic acid can be found in a number of food items such as wheat, deerberry, common beet, and rocket salad, which makes 9,10-epoxy-18-hydroxy-octadecanoic acid a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302107
     RDKit          3D
9,10-Epoxy-18-hydroxy-octadecanoic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
   -5.7727    2.2449   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925    2.4977   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019    3.8397   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6199    1.5384    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126    0.1213    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.0478    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -1.3513    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.3871   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.5379   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -0.5216   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.8447   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -2.9072   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -2.2476   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -1.3418    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.9588    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -1.1440    2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.2350    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    0.5803    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    0.2846   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    0.7062   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    2.1430   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.6988    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526    4.0601    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.8615    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889    1.6126    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -0.2310   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -0.5265    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.4911    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    0.7139   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -2.0737    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   -1.6962   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -2.4285   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -0.9878    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.5249   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.7819   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.1334   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.0441   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -2.1259   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.7995   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.3484    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -1.2394    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -2.3044    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -2.9213    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.1726    3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.6974    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.8766    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.6609    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    0.2367    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    1.7237    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.7394   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.8775   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.3941   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151    0.0367   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    2.2977   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    2.7311   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061    3.1898    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 11  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
M  END


  Mrv0541 02241212162D          

 22 22  0  0  0  0            999 V2000
   -3.4989    2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6471    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    3.6830    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
 11 12  1  0  0  0  0
 12 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
 11 20  1  0  0  0  0
 10 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302107

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCC1OC1CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)

> <INCHI_KEY>
ITTPZDMHCNGAGQ-UHFFFAOYSA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.4602

> <EXACT_MASS>
314.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68303226098295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.409122929333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325459304675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9895917433237216

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
87.73519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302107
     RDKit          3D
9,10-Epoxy-18-hydroxy-octadecanoic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
   -5.7727    2.2449   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925    2.4977   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019    3.8397   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6199    1.5384    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126    0.1213    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.0478    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -1.3513    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.3871   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.5379   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -0.5216   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.8447   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -2.9072   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -2.2476   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -1.3418    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.9588    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -1.1440    2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.2350    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    0.5803    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    0.2846   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    0.7062   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    2.1430   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.6988    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526    4.0601    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.8615    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889    1.6126    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -0.2310   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -0.5265    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.4911    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    0.7139   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -2.0737    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   -1.6962   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -2.4285   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -0.9878    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.5249   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.7819   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.1334   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.0441   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -2.1259   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.7995   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.3484    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -1.2394    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -2.3044    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -2.9213    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.1726    3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.6974    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.8766    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.6609    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    0.2367    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    1.7237    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.7394   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.8775   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.3941   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151    0.0367   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    2.2977   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    2.7311   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061    3.1898    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 11  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
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 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.531   5.335   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.198   4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.864   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.530   4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.197   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.137   4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.471   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.804   4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.138   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.472   4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.805   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.139   4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.473   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.807   4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.140   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.474   4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.808   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.141   4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.475   5.335   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.472   6.105   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.809   4.565   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.475   6.875   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21   22                                                  
CONECT   20   11   10                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0302107
HETATM    1  O1  UNL     1      -5.773   2.245  -1.468  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.293   2.498  -0.366  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.602   3.840  -0.100  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.620   1.538   0.693  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.213   0.121   0.435  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.702   0.048   0.305  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.235  -1.351   0.054  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.737  -1.387  -0.044  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.250  -0.538  -1.163  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.760  -0.522  -1.355  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.138  -1.845  -1.653  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.227  -2.907  -0.781  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.975  -2.248  -0.753  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.353  -1.342   0.398  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.501  -1.959   1.170  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.944  -1.144   2.318  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.381   0.235   2.079  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.523   0.580   1.231  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.518   0.285  -0.212  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.797   0.706  -0.924  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.131   2.143  -0.874  1.00  0.00           C  
HETATM   22  O4  UNL     1       6.357   2.699   0.357  1.00  0.00           O  
HETATM   23  H1  UNL     1      -7.453   4.060   0.437  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.027   1.861   1.604  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.689   1.613   1.020  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.653  -0.231  -0.535  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.586  -0.527   1.242  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.286   0.491   1.219  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.435   0.714  -0.527  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.625  -2.074   0.805  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.621  -1.696  -0.949  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.346  -2.428  -0.064  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.368  -0.988   0.950  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.527   0.525  -0.936  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.709  -0.782  -2.122  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.575   0.133  -2.254  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.310  -0.044  -0.444  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.043  -2.126  -2.735  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.857  -2.799  -1.177  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.702  -0.348   0.035  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.510  -1.239   1.112  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.262  -2.304   0.467  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.060  -2.921   1.669  1.00  0.00           H  
HETATM   44  H22 UNL     1       2.068  -1.173   3.064  1.00  0.00           H  
HETATM   45  H23 UNL     1       3.738  -1.697   2.935  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.466   0.877   1.832  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.637   0.661   3.123  1.00  0.00           H  
HETATM   48  H26 UNL     1       5.465   0.237   1.737  1.00  0.00           H  
HETATM   49  H27 UNL     1       4.624   1.724   1.315  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.347  -0.739  -0.535  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.702   0.877  -0.752  1.00  0.00           H  
HETATM   52  H30 UNL     1       5.638   0.394  -1.996  1.00  0.00           H  
HETATM   53  H31 UNL     1       6.615   0.037  -0.568  1.00  0.00           H  
HETATM   54  H32 UNL     1       7.026   2.298  -1.538  1.00  0.00           H  
HETATM   55  H33 UNL     1       5.307   2.731  -1.357  1.00  0.00           H  
HETATM   56  H34 UNL     1       7.206   3.190   0.430  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   13   38
CONECT   12   13
CONECT   13   14   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   56
END

HMDB0302107
     RDKit          3D
9,10-Epoxy-18-hydroxy-octadecanoic acid
 56 56  0  0  0  0  0  0  0  0999 V2000
   -5.7727    2.2449   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925    2.4977   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019    3.8397   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6199    1.5384    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126    0.1213    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.0478    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -1.3513    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.3871   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.5379   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -0.5216   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.8447   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -2.9072   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -2.2476   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -1.3418    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.9588    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -1.1440    2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.2350    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    0.5803    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    0.2846   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    0.7062   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    2.1430   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.6988    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526    4.0601    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.8615    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889    1.6126    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -0.2310   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -0.5265    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.4911    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    0.7139   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -2.0737    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   -1.6962   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -2.4285   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -0.9878    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.5249   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.7819   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.1334   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.0441   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -2.1259   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -2.7995   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.3484    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -1.2394    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -2.3044    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -2.9213    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.1726    3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.6974    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.8766    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.6609    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    0.2367    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    1.7237    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.7394   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.8775   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    0.3941   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151    0.0367   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    2.2977   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    2.7311   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061    3.1898    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 11  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,10-Epoxy-18-hydroxystearic acid	ChEBI
9,10-Epoxy-18-hydroxystearate	Generator
9,10-Epoxy-18-hydroxyoctadecanoate	Generator
9,10-Epoxy-18-hydroxy-octadecanoate	Generator

Chemical Formula

C₁₈H₃₄O₄

Average Molecular Weight

314.4602

Monoisotopic Molecular Weight

314.245709576

IUPAC Name

8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

Traditional Name

8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCCCC1OC1CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)

InChI Key

ITTPZDMHCNGAGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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
logP	5.33	ALOGPS
logP	4.41	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	39.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	185.339	32859911
AllCCS	[M+H-H2O]+	182.566	32859911
AllCCS	[M+Na]+	188.637	32859911
AllCCS	[M+NH4]+	187.902	32859911
AllCCS	[M-H]-	183.457	32859911
AllCCS	[M+Na-2H]-	184.41	32859911
AllCCS	[M+HCOO]-	185.617	32859911
DeepCCS	[M+H]+	181.902	30932474
DeepCCS	[M-H]-	177.882	30932474
DeepCCS	[M-2H]-	214.924	30932474
DeepCCS	[M+Na]+	190.885	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 10V, Positive-QTOF	splash10-0002-0191000000-4067b17262549d7596ce	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 20V, Positive-QTOF	splash10-0002-3970000000-c48467eab3db4661bab5	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 40V, Positive-QTOF	splash10-00le-9410000000-d3c2d52e21e5943ec1b1	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 10V, Negative-QTOF	splash10-03di-0479000000-95c6d0db3b2e6e610404	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 20V, Negative-QTOF	splash10-0292-1392000000-2b1fb25604eacd6762ed	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 40V, Negative-QTOF	splash10-052f-8900000000-2380c2440c82245f9bc5	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 10V, Positive-QTOF	splash10-002b-1191000000-0c89eebc496d9082fe21	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 20V, Positive-QTOF	splash10-00os-8892000000-5898ae59b9d69139cfa7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 40V, Positive-QTOF	splash10-0aos-9400000000-c266cb2d66410ceb45b7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 10V, Negative-QTOF	splash10-03di-0029000000-c9984dbae9e0dc9dc39d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 20V, Negative-QTOF	splash10-03di-1169000000-47e7f6fa97d4b5b972c2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Epoxy-18-hydroxy-octadecanoic acid 40V, Negative-QTOF	splash10-03fu-6795000000-287ce7e76cbebaa25efd	2021-10-21	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

FDB001865

KNApSAcK ID

Not Available

Chemspider ID

7994062

KEGG Compound ID

C19620

BioCyc ID

910-EPOXY-18-HYDROXYSTEARATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

133381

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

Not Available

Showing metabocard for 9,10-Epoxy-18-hydroxy-octadecanoic acid (HMDB0302107)

MOL for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

3D MOL for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

3D SDF for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

3D-SDF for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

PDB for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

3D PDB for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

SMILES for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

INCHI for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

Structure for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

3D Structure for HMDB0302107 (9,10-Epoxy-18-hydroxy-octadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra