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

Details

Stereochemistry ABSOLUTE
Molecular Formula C39H56O4
Molecular Weight 588.8595
Optical Activity ( + )
Defined Stereocenters 8 / 8
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 3-O-(E)-COUMAROYLERYTHRODIOL

SMILES

[H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]3(C)C2=CC[C@]4([H])[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[C@]5([H])CC[C@@]34C

InChI

InChIKey=JIHRTYNJAACOFO-DMJWQGLTSA-N
InChI=1S/C39H56O4/c1-34(2)20-22-39(25-40)23-21-37(6)28(29(39)24-34)13-14-31-36(5)18-17-32(35(3,4)30(36)16-19-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-13,15,29-32,40-41H,14,16-25H2,1-7H3/b15-10+/t29-,30-,31+,32-,36-,37+,38+,39+/m0/s1

HIDE SMILES / InChI

Molecular Formula C39H56O4
Molecular Weight 588.8595
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 02:16:23 GMT 2023
Edited
by admin
on Sat Dec 16 02:16:23 GMT 2023
Record UNII
GU7QJ5NM48
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-O-(E)-COUMAROYLERYTHRODIOL
Common Name English
3.BETA.-(4-HYDROXYCINNAMOYL)ERYTHRODIOL
Common Name English
OLEAN-12-ENE-3,28-DIOL, 3-(3-(4-HYDROXYPHENYL)-2-PROPENOATE), (3.BETA.(E))-
Systematic Name English
OLEAN-12-ENE-3,28-DIOL, 3-(2E)-3-(4-HYDROXYPHENYL)-2-PROPENOATE, (3.BETA.)-
Common Name English
Code System Code Type Description
CAS
113476-64-5
Created by admin on Sat Dec 16 02:16:23 GMT 2023 , Edited by admin on Sat Dec 16 02:16:23 GMT 2023
PRIMARY
PUBCHEM
10769700
Created by admin on Sat Dec 16 02:16:23 GMT 2023 , Edited by admin on Sat Dec 16 02:16:23 GMT 2023
PRIMARY
FDA UNII
GU7QJ5NM48
Created by admin on Sat Dec 16 02:16:23 GMT 2023 , Edited by admin on Sat Dec 16 02:16:23 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT