9,12,13-Trihydroxy-10,15-octadecadienoic acid

9,12,13-Trihydroxy-10,15-octadecadienoic acid
Compound Structure:
Synonyms: 9,12,13,TriHODE;9,12,13-trihydroxy-10,15-octadecadienoic acid;(10E,15E)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid;10,15-Octadecadienoic acid, 9,12,13-trihydroxy-;SCHEMBL16431210;CHEBI:165803;LMFA02000220
Compound ID: NMPC-510
PubChem ID:

5312876
Molecular Formula: C18H32O5
Canonical SMILES: CCC=CCC(C(C=CC(CCCCCCCC(=O)O)O)O)O
InChIKey: MKYUCBXUUSZMQB-NMABCHCUSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

328.4 g/mol

XLogP3-AA

2.6

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

5

Rotatable Bond Count

14

Exact Mass

328.22497412 g/mol

Monoisotopic Mass

328.22497412 g/mol

Topological Polar Surface Area

98Ų

Heavy Atom Count

23

Formal Charge

0

Complexity

351

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

3

Defined Bond Stereocenter Count

2

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                                                         
Source Species: Saccharum officinarum
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