Structure Database (LMSD)

Common Name
3-Hydroxyisorenieratene
Systematic Name
phi,phi-Caroten-3-ol
Synonyms
LM ID
LMPR01071040
Formula
C40H48O
Exact Mass
Calculate m/z
544.370515
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
Brevibacterium linens (#1703)
Actinomycetes (#1760)
The pigments of Brevibacterium linens: Aromatic carotenoids,
Phytochemistry, 1983

String Representations

InChiKey (Click to copy)
AATNFCIRDPNDRP-YRKVFUNNSA-N
InChi (Click to copy)
InChI=1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+
SMILES (Click to copy)
C1(C)=C(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/C2C(C)=CC=C(C)C=2C)\C)=C(C)C=C1O

Other Databases

CHEBI ID
189340
PubChem CID
10347379
Carotenoid ID
CA00774

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 623.23
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.42
Molar Refractivity 183.49

Admin

Created at
17th Nov 2021
Updated at
11th Jan 2022