BREIN

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 Search

SMILES

C[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C

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 `Mon Mar 31 20:22:00 GMT 2025` Edited by `admin` on `Mon Mar 31 20:22:00 GMT 2025`
Record UNII	PP71V71841
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

BREINE

Preferred Name

English

BREIN

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 Mon Mar 31 20:22:00 GMT 2025 , Edited by admin on Mon Mar 31 20:22:00 GMT 2025

PRIMARY

CAS

465-08-7

Created by admin on Mon Mar 31 20:22:00 GMT 2025 , Edited by admin on Mon Mar 31 20:22:00 GMT 2025

PRIMARY

EPA CompTox

DTXSID60196857

Created by admin on Mon Mar 31 20:22:00 GMT 2025 , Edited by admin on Mon Mar 31 20:22:00 GMT 2025

PRIMARY

FDA UNII

PP71V71841

Created by admin on Mon Mar 31 20:22:00 GMT 2025 , Edited by admin on Mon Mar 31 20:22:00 GMT 2025

PRIMARY

Related Record Type Details


					P0M7O4Y7YD

CALENDULA OFFICINALIS FLOWER

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

CALENDULA OFFICINALIS FLOWER terpenoid