BREVETOXIN B

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C50H70O14
Molecular Weight	895.0824
Optical Activity	( + )
Defined Stereocenters	23 / 23
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]5CC[C@@]6(C)O[C@@]7(C)C[C@H]8O[C@H]9C[C@H]%10O[C@@]%11(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]%11C[C@@H]%10O[C@@H]9C=CC[C@]8(C)O[C@@H]7C[C@@H]6O[C@H]15

InChI

InChIKey=LYTCVQQGCSNFJU-FGRVLNGBSA-N

InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C50H70O14
Molecular Weight	895.0824
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	23 / 23
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:24:24 GMT 2025` Edited by `admin` on `Mon Mar 31 23:24:24 GMT 2025`
Record UNII	8WBN7K7T6Z
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BREVETOXIN B

Preferred Name

English

Code System Code Type Description

PUBCHEM

10865865

Created by admin on Mon Mar 31 23:24:24 GMT 2025 , Edited by admin on Mon Mar 31 23:24:24 GMT 2025

PRIMARY

CAS

79580-28-2

Created by admin on Mon Mar 31 23:24:24 GMT 2025 , Edited by admin on Mon Mar 31 23:24:24 GMT 2025

PRIMARY

EPA CompTox

DTXSID20879997

Created by admin on Mon Mar 31 23:24:24 GMT 2025 , Edited by admin on Mon Mar 31 23:24:24 GMT 2025

PRIMARY

FDA UNII

8WBN7K7T6Z

Created by admin on Mon Mar 31 23:24:24 GMT 2025 , Edited by admin on Mon Mar 31 23:24:24 GMT 2025

PRIMARY