Structure Database (LMSD)

Common Name
4-(D-Glucopyranosyloxy)-4,4'-diaponeurosporene
Systematic Name
4-(D-Glucopyranosyloxy)-7',8'-dihydro-4,4'-diapo-psi,psi-carotene
Synonyms
LM ID
LMPR0106010048
Formula
C36H52O6
Exact Mass
Calculate m/z
580.37639
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Acyclic triterpenoids [PR010601]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Enterococcus faecium (#1352)
Bacilli (#91061)
The biosynthesis of triterpenoid carotenoids in Streptococcus faecium UNH 564P.,
Can J Biochem, 1982
Pubmed ID: 7116207

String Representations

InChiKey (Click to copy)
WOTSVDYWYPZSJS-ZRDUHDQWSA-N
InChi (Click to copy)
InChI=1S/C36H52O6/c1-26(2)14-10-17-29(5)20-11-18-27(3)15-8-9-16-28(4)19-12-21-30(6)22-13-23-31(7)25-41-36-35(40)34(39)33(38)32(24-37)42-36/h8-9,11-16,18-23,32-40H,10,17,24-25H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,27-15+,28-16+,29-20+,30-21+,31-23+/t32-,33-,34+,35-,36-/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\CC/C=C(\C)/C)/C

Other Databases

PubChem CID
101423914
Carotenoid ID
CA00017

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 645.34
Topological Polar Surface Area 101.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 8.51
Molar Refractivity 177.27

Admin

Created at
17th Nov 2021
Updated at
18th Nov 2021