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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H50O2
Molecular Weight 442.7168
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BREIN

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)[C@@H](O)C[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C

InChI

InChIKey=VJFLMYRRJUWADI-HCHYAELYSA-N
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H50O2
Molecular Weight 442.7168
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 21:50:26 GMT 2023
Edited
by admin
on Fri Dec 15 21:50:26 GMT 2023
Record UNII
PP71V71841
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BREIN
Common Name English
BREINE
Common Name English
URS-12-ENE-3.BETA.,16.BETA.-DIOL
Common Name English
URS-12-ENE-3,16-DIOL, (3.BETA.,16.BETA.)-
Common Name English
Code System Code Type Description
PUBCHEM
9803424
Created by admin on Fri Dec 15 21:50:26 GMT 2023 , Edited by admin on Fri Dec 15 21:50:26 GMT 2023
PRIMARY
CAS
465-08-7
Created by admin on Fri Dec 15 21:50:26 GMT 2023 , Edited by admin on Fri Dec 15 21:50:26 GMT 2023
PRIMARY
EPA CompTox
DTXSID60196857
Created by admin on Fri Dec 15 21:50:26 GMT 2023 , Edited by admin on Fri Dec 15 21:50:26 GMT 2023
PRIMARY
FDA UNII
PP71V71841
Created by admin on Fri Dec 15 21:50:26 GMT 2023 , Edited by admin on Fri Dec 15 21:50:26 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT
CALENDULA OFFICINALIS FLOWER terpenoid