Basic information
- CAS
30743-41-0- Standard SMILES
C\C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C- InChIKey
PGYAYSRVSAJXTE-CLONMANBSA-N- Molecular formula
- C40H56O4
- Average molar mass
- 600.9 g/mol
- Monoisotopic mass
- 600.41786027
Overview
All-trans-neoxanthin is a neoxanthin in which all of the double bonds have trans geometry. It has a role as a biological pigment and a plant metabolite.
Names & identifiers
- Preferred name
- all-trans-Neoxanthin
- IUPAC
- trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
- English name
- Neoxanthin(SH)
- Molecular formula
- C40H56O4
- Molecular weight
- 600.87024
Names & synonyms
all-trans-NeoxanthinCHEBI:32446DTXSID60415095(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triolRefChem:1076345DTXCID2036594630743-41-0trans-neoxanthinNeoxanthin - API StandardsSCHEMBL97606PGYAYSRVSAJXTE-CLONMANBSA-NLMPR01070290
Show more names
β,β-Carotene, 6,7-didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-3,3',5-trihydroxy-, (3S,3'S,5R,5'R,6R,6'S)-
C08606Q27104219(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL; Neoxanthin; all-trans-Neoxanthin; neoxanthin(3S,3'S,5R,5'R,6'S)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol(3S,3'S,5R,5'R,6R,6'S,8R)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol
Database identifiers
- CAS
30743-41-0
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,380
Physicochemical properties
- Melting point
- 200 °C · 200 °C(Solv: benzene (71-43-2))
- Boiling point
- 733.3 · 733.3±60.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 14.65 · 14.65±0.60(Predicted)
Chemistry & industry
Applications
Usesall-trans-Neoxanthin is used as a substance in kinetin’s (hormone) photoprotective effect on pigment content and in photochemical activities of wheat chloroplast aging in vitro.
Suppliers4 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Additional notes
DefinitionChEBI: An epoxycarotenoid that is 6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene which is substituted by hydroxy groups at the 3, 3', and 5 positions.
Related reactions
3 records
Compound notes
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