Structure Database (LMSD)

Common Name
2-Hydroxy-monocyclophytophytofluene
Systematic Name
7,8,11,12,7',8'-Hexahydro-β,psi-caroten-2-ol
Synonyms
LM ID
LMPR01070519
Formula
C40H62O
Exact Mass
Calculate m/z
558.480065
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
Buckleyzyma aurantiaca (#91979)
Cystobasidiomycetes (#432005)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
NABWPAWPERZCNH-ZBVNFZSQSA-N
InChi (Click to copy)
InChI=1S/C40H62O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-29-38-37(8)28-30-39(41)40(38,9)10/h11-12,14,17-19,21,23-24,26,39,41H,13,15-16,20,22,25,27-30H2,1-10H3/b12-11+,21-14+,32-18+,33-19+,34-23+,35-24+,36-26+
SMILES (Click to copy)
C1(O)C(C)(C)C(CC/C(/C)=C/CC/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)=C(C)CC1

Other Databases

PubChem CID
87443746
Carotenoid ID
CA00235

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 673.23
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 12.70
Molar Refractivity 185.67

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021