Basic information
- CAS
135214-44-7- Standard SMILES
CCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCCCCC(=O)O- InChIKey
NTVFQBIHLSPEGQ-MVFSOIOZSA-N- Molecular formula
- C18H34O5
- Average molar mass
- 330.5 g/mol
- Monoisotopic mass
- 330.24062418
Names & identifiers
- Preferred name
- 9(S)10(S)13(S)-TriHOME
- IUPAC
- (E,9S,10S,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
- English name
- 9(S),10(S),13(S)-TriHOME
- Molecular formula
- C18H34O5
- Molecular weight
- 330.46
Names & synonyms
9S,10S,13S-11E-TriHOME9(S),10(S),13(S)-TriHOME135214-44-79S,10S,13S-trihydroxy-11E-octadecenoic acid9S,10S,13S-trihydroxyoctadec-11E-enoic acid9(S)10(S)13(S)-TriHOMEorb1692519LMFA02000336AKOS040756085PD096349HY-145543T37863
Show more names
9(S),10(S),13(S)TriHOME,9(S),10(S),13(S) TriHOME11-Octadecenoic acid, 9,10,13-trihydroxy-, (9S,10S,11E,13S)-
Database identifiers
- CAS
135214-44-7- PubChem CID
- 14968867
- Nikkaji
- J1.435.251A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 15
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 317
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
Physicochemical properties
- Boiling point
- 543.4 · 543.4±50.0 °C(Predicted)
- Density
- 1.074 · 1.074±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Ethanol: soluble
- pka
- 4.78 · 4.78±0.10(Predicted)
Chemistry & industry
Applications
Description9(S),10(S),13(S)-TriHOME is an oxylipin derived from linoleic acid. It has been detected in beer and in bronchoalveolar lavage fluid (BALF) from female smokers.
Uses9(S)10(S)13(S)-TriHOME is an ester product.
Suppliers12 total
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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