Structure Database (LMSD)

Common Name
1-Hydroxy-1,2-dihydrophytoene
Systematic Name
1,2,7,8,11,12,7',8',11',12'-Decahydro-psi,psi-caroten-1-ol
Synonyms
LM ID
LMPR01070426
Formula
C40H66O
Exact Mass
Calculate m/z
562.511365
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
Rhodospirillum rubrum (#1085)
Alphaproteobacteria (#28211)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
KBQFBNZDXFANLM-FECNPAFWSA-N
InChi (Click to copy)
InChI=1S/C40H66O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,19-21,25-27,30,41H,13-18,22-24,28-29,31-32H2,1-10H3/b12-11+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)(O)C)/CC/C(/C)=C/CC/C(/C)=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
87443185
Carotenoid ID
CA00077

Calculated Physicochemical Properties

Heavy Atoms 41
Rings
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 688.23
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 13.32
Molar Refractivity 187.94

Admin

Created at
17th Nov 2021
Updated at
22nd Nov 2021