Structure Database (LMSD)

Common Name
2,3-Dihydroxy-gamma-carotene
Systematic Name
(2,3-trans)-β,psi-Carotene-2,3-diol
Synonyms
LM ID
LMPR01070525
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Bradyrhizobium lupini (#136996)
Alphaproteobacteria (#28211)
Carotenoids of Rhizobia,
Archives of Microbiology, 1978

String Representations

InChiKey (Click to copy)
BPCKQDCXXYKQHY-APUCIYKZSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)29-38(41)39(42)40(37,9)10/h11-12,14-19,21-28,38-39,41-42H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+
SMILES (Click to copy)
C1(O)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(\C)/CC/C=C(\C)/C)=C(C)CC1O

Other Databases

PubChem CID
87443249
Carotenoid ID
CA00204

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