Structure Database (LMSD)

Common Name
9',10'-Dihydro-beta-zeacarotene-3,17'-diol
Systematic Name
7',8',9',10'-Tetrahydro-β,psi-carotene-3,17'-diol
Synonyms
LM ID
LMPR01070529
Formula
C40H60O2
Exact Mass
Calculate m/z
572.45933
Status
Active
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
Silurus asotus (#30991)
Actinopteri (#186623)
Comparative Biochemical Studies of Carotenoids in Fishes-III Carotenoids of Japanese Common Catfish

String Representations

InChiKey (Click to copy)
UWHQAAQADRCURG-NSEUENQWSA-N
InChi (Click to copy)
InChI=1S/C40H60O2/c1-31(18-12-20-33(3)21-13-22-34(4)23-15-25-36(6)30-41)16-10-11-17-32(2)19-14-24-35(5)26-27-39-37(7)28-38(42)29-40(39,8)9/h10-12,14,16-19,22,24-27,33,38,41-42H,13,15,20-21,23,28-30H2,1-9H3/b11-10+,18-12+,19-14+,27-26+,31-16+,32-17+,34-22+,35-24+,36-25-
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/CC(C)CC/C=C(\C)/CC/C=C(\CO)/C)=C(C)CC1O

Other Databases

PubChem CID
87443365
Carotenoid ID
CA00225

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 679.38
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.59
Molar Refractivity 187.40

Admin

Created at
17th Nov 2021
Updated at
26th Nov 2021