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

[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 UTC 2023` Edited by `admin` on `Fri Dec 15 21:50:26 UTC 2023`
Record UNII	PP71V71841
Record Status	`Validated (UNII)`
Record Version

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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 UTC 2023 , Edited by admin on Fri Dec 15 21:50:26 UTC 2023

PRIMARY

CAS

465-08-7

Created by admin on Fri Dec 15 21:50:26 UTC 2023 , Edited by admin on Fri Dec 15 21:50:26 UTC 2023

PRIMARY

EPA CompTox

DTXSID60196857

Created by admin on Fri Dec 15 21:50:26 UTC 2023 , Edited by admin on Fri Dec 15 21:50:26 UTC 2023

PRIMARY

FDA UNII

PP71V71841

Created by admin on Fri Dec 15 21:50:26 UTC 2023 , Edited by admin on Fri Dec 15 21:50:26 UTC 2023

PRIMARY

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CALENDULA OFFICINALIS FLOWER

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

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