Structure Database (LMSD)

Common Name
Diapolycopenedioic acid diglucosyl ester
Systematic Name
4,4'-Di(β-D-glucopyranosyl)-4,4'-diapo-psi,psi-carotene-4,4'-dioate
Synonyms
LM ID
LMPR0106010069
Formula
Exact Mass
Calculate m/z
784.36701
Status
Curated

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
ZVGZSPSYISRPRS-OKRWTFKHSA-N
InChi (Click to copy)
InChI=1S/C42H56O14/c1-25(15-9-17-27(3)19-11-21-29(5)39(51)55-41-37(49)35(47)33(45)31(23-43)53-41)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)40(52)56-42-38(50)36(48)34(46)32(24-44)54-42/h7-22,31-38,41-50H,23-24H2,1-6H3/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-,35+,36+,37-,38-,41+,42+/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/C(=O)O[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(\C=C\C=C(/C)\C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)/C

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 2
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 799.18
Topological Polar Surface Area 237.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 5.56
Molar Refractivity 214.06

Admin

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