Structure Database (LMSD)

HO OH
Common Name
alpha-Zeacarotene-3,17'-diol
Systematic Name
7',8'-Dihydro-ε,psi-carotene-3,17'-diol
Synonyms
LM ID
LMPR01070599
Formula
C40H58O2
Exact Mass
Calculate m/z
570.44368
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
WCOVBOMHPCOREG-ZXBPWADNSA-N
InChi (Click to copy)
InChI=1S/C40H58O2/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/h10-12,14,16-20,22,24-28,38-39,41-42H,13,15,21,23,29-30H2,1-9H3/b11-10+,18-12+,19-14+,27-26+,31-16+,32-17+,33-20+,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/C=C(\C)/CC/C=C(\C)/CC/C=C(\CO)/C)C(C)=CC1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Silurus asotus (#30991)
Actinopteri (#186623)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
171119364
Carotenoid ID
CA00303

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 676.74
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.37
Molar Refractivity 187.31

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021