Structure Database (LMSD)
Common Name
9'-cis-neoxanthin
Systematic Name
(3S,5R,6R,3'S,5'R,6'S)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-β,β-carotene-3,5,3'-triol
Synonyms
- 9'-cis-Neoxanthin
- 9'-cis-neoxanthin
3D model of 9'-cis-neoxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Chlamydomonas reinhardtii
(#3055)
Chlorophyceae
(#3166)
Carotenoids of Wild Type and Mutant Strains of the Green Aiga, Chlamydomonas reinhardi.,
Plant Physiol, 1964
Plant Physiol, 1964
Pubmed ID:
16655982
Viridiplantae
(#33090)
Distribution and Geometric Isomerism of Neoxanthin in Oxygenic Phototrophs: 9′-Cis, a Sole Molecular Form,
Plant Cell Physiol, 1998
Plant Cell Physiol, 1998
String Representations
InChiKey (Click to copy)
PGYAYSRVSAJXTE-OQASCVKESA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1
SMILES (Click to copy)
C(=C/C(=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C([H])=[C@@]=C1[C@@](O)(C)C[C@@H](O)CC1(C)C)/C)\[C@]12C(C)(C)C[C@H](O)C[C@@]1(C)O2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
672.24
Topological Polar Surface Area
73.22
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
10.15
Molar Refractivity
186.63
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