Structure Database (LMSD)

Common Name
(3S,4S,3'R)-3,4,3'-Trihydroxy-beta-carotene
Systematic Name
(3S,4S,3'R)-β,β-Carotene-3,4,3'-triol
Synonyms
LM ID
LMPR01070653
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422946
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Gymnogobius castaneus (#255296)
Actinopteri (#186623)
New Acetylenic Carotenoid 6'-Epimonadoxanthin from the Rosary Goby Gymnogobius castaneus.,
J Oleo Sci, 2018
Pubmed ID: 30305558

String Representations

InChiKey (Click to copy)
RNQDFWZVKBSPOZ-WRFIPARCSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38+/m1/s1
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/C2=C(C)C[C@@H](O)CC2(C)C)=C(C)[C@H](O)[C@H]1O

Other Databases

PubChem CID
163057314
Carotenoid ID
CA00340

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 673.17
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.38
Molar Refractivity 187.10

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021