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

[H][C@]12C[C@@]3([H])O[C@H](CC(=C)C=O)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]4([H])O[C@]5([H])C[C@]6(C)O[C@]7(C)CC[C@]8([H])O[C@]9([H])C[C@]%10(C)O[C@]%11([H])C(C)=CC(=O)O[C@@]%11([H])C[C@@]%10([H])O[C@@]9([H])C[C@@H](C)[C@@]8([H])O[C@@]7([H])C[C@@]6([H])O[C@@]5(C)CC=C[C@@]4([H])O2

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 `Sat Dec 16 10:43:01 GMT 2023` Edited by `admin` on `Sat Dec 16 10:43:01 GMT 2023`
Record UNII	8WBN7K7T6Z
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BREVETOXIN B

Common Name

English

Code System Code Type Description

PUBCHEM

10865865

Created by admin on Sat Dec 16 10:43:01 GMT 2023 , Edited by admin on Sat Dec 16 10:43:01 GMT 2023

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CAS

79580-28-2

Created by admin on Sat Dec 16 10:43:01 GMT 2023 , Edited by admin on Sat Dec 16 10:43:01 GMT 2023

PRIMARY

EPA CompTox

DTXSID20879997

Created by admin on Sat Dec 16 10:43:01 GMT 2023 , Edited by admin on Sat Dec 16 10:43:01 GMT 2023

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FDA UNII

8WBN7K7T6Z

Created by admin on Sat Dec 16 10:43:01 GMT 2023 , Edited by admin on Sat Dec 16 10:43:01 GMT 2023

PRIMARY