Structure Database (LMSD)

Common Name
4'-(beta-D-Glucopyranosyloxy)-7',8'-dihydro-4,4'-diapo-psi,psi-caroten-4-oic acid
Systematic Name
4'-(β-D-Glucopyranosyloxy)-7',8'-dihydro-4,4'-diapo-psi,psi-caroten-4-oic acid
Synonyms
LM ID
LMPR0106010064
Formula
C36H48O8
Exact Mass
Calculate m/z
608.33492
Status
Active
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
Staphylococcus aureus (#1280)
Bacilli (#91061)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
SPZOTGUASMZIGP-NKVGGDMGSA-N
InChi (Click to copy)
InChI=1S/C36H48O8/c1-25(13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)35(41)42)15-9-17-27(3)19-11-21-29(5)24-43-36-34(40)33(39)32(38)31(23-37)44-36/h7-22,31-34,36-40H,23-24H2,1-6H3,(H,41,42)/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+/t31-,32-,33+,34-,36-/m1/s1
SMILES (Click to copy)
C(=C(/C)\C(=O)O)/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)/CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
162897629
Carotenoid ID
CA00036

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 657.64
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 7.35
Molar Refractivity 179.14

Admin

Created at
17th Nov 2021
Updated at
19th Nov 2021