Structure Database (LMSD)

Common Name
3'-Hydroxyrubixanthin
Systematic Name
β,psi-Carotene-3,3'-diol
Synonyms
LM ID
LMPR01070526
Formula
C40H56O2
Exact Mass
Calculate m/z
568.428031
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Flavobacterium (#237)
Flavobacteriia (#117743)
Alternative pathways of zeaxanthin biosynthesis in a Flavobacterium species.,
Biochem J, 1974
Pubmed ID: 4462583

String Representations

InChiKey (Click to copy)
FOKMRTGUQDOQKW-OJCGDWOOSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-30(2)26-37(41)27-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-25-39-36(8)28-38(42)29-40(39,9)10/h11-26,37-38,41-42H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,25-24+,31-16+,32-17+,33-20+,34-22+,35-23+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC(O)/C=C(\C)/C)=C(C)CC1O

Other Databases

PubChem CID
87444042
Carotenoid ID
CA00233

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 674.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.29
Molar Refractivity 187.29

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021