U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C34H42O19
Molecular Weight 754.6859
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of 3',6-DISINAPOYLSUCROSE

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI

InChIKey=FHIJMQWMMZEFBL-OPSYHMPNSA-N
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1

HIDE SMILES / InChI

Molecular Formula C34H42O19
Molecular Weight 754.6859
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:51:17 GMT 2023
Edited
by admin
on Sat Dec 16 14:51:17 GMT 2023
Record UNII
XNG7ST1C16
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3',6-DISINAPOYLSUCROSE
Common Name English
3,6'-DISINAPOYLSUCROSE ESTER
Common Name English
.BETA.-D-(3-O-SINAPOYL)-FRUCTOFURANOSYL-(2->1)-.ALPHA.-D-(6-O-SINAPOYL)-GLUCOPYRANOSIDE
Common Name English
.ALPHA.-D-GLUCOPYRANOSIDE, 3-O-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-FRUCTOFURANOSYL, 6-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOATE)
Common Name English
Code System Code Type Description
FDA UNII
XNG7ST1C16
Created by admin on Sat Dec 16 14:51:17 GMT 2023 , Edited by admin on Sat Dec 16 14:51:17 GMT 2023
PRIMARY
CAS
139891-98-8
Created by admin on Sat Dec 16 14:51:17 GMT 2023 , Edited by admin on Sat Dec 16 14:51:17 GMT 2023
PRIMARY
PUBCHEM
11968389
Created by admin on Sat Dec 16 14:51:17 GMT 2023 , Edited by admin on Sat Dec 16 14:51:17 GMT 2023
PRIMARY
EPA CompTox
DTXSID401314173
Created by admin on Sat Dec 16 14:51:17 GMT 2023 , Edited by admin on Sat Dec 16 14:51:17 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY