Structure Database (LMSD)

Common Name
3,4,3',4',7',8'-Hexahydrospirilloxanthin
Systematic Name
1,1'-Dimethoxy-1,2,7,8,1',2'-hexahydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070446
Formula
C42H66O2
Exact Mass
Calculate m/z
602.50628
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)
The mono- and dimethoxy-carotenoids of diphenylamine-inhibited cultures of rhodospirillum rubrum",
Phytochemistry, 1970

String Representations

InChiKey (Click to copy)
YHGMOOBZWWOWOW-MRFCJBPOSA-N
InChi (Click to copy)
InChI=1S/C42H66O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-17,21-27,29-30H,18-20,28,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)(C)OC)/CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(OC)C

Other Databases

PubChem CID
87443532
Carotenoid ID
CA00138

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 726.34
Topological Polar Surface Area 18.46
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.43
Molar Refractivity 199.24

Admin

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