6-Epiheteroxanthin
Basic information
- CAS
64023-28-5- Standard SMILES
CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1- InChIKey
ZEXQVPRPMQVOFT-GHIQLMQGSA-N- Molecular formula
- C40H56O4
- Average molar mass
- 600.9 g/mol
- Monoisotopic mass
- 600.41786026
Overview
6-epiheteroxanthin has been reported in Corbicula sandai and Corbicula japonica with data available.
Names & identifiers
- Preferred name
- 6-Epiheteroxanthin
- IUPAC
- (1S,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Names & synonyms
6-Epiheteroxanthin64023-28-5(3S,5R,6S,3'R)-7',8'-Didehydro-5,6-dihydro-beta,beta-carotene-3,5,6,3'-tetrol(1S,2R,4S)-1-((1E,3E,5E,7E,9E,11E,13E,15E)-18-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl)-2,6,6-trimethylcyclohexane-1,2,4-triol(1S,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triolRefChem:104592DTXSID401350032LMPR01070670Q63396481
Database identifiers
- CAS
64023-28-5- PubChem CID
- 11664389
- DTXSID
DTXSID401350032- Nikkaji
- J2.236.913J
Properties
Computed structural properties
- XLogP
- 9.1
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,390
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C40 isoprenoids (tetraterpenes) [PR0107]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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