CORYNEBACTIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C39H42N6O18
Molecular Weight	882.7802
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)C2=C(O)C(O)=CC=C2)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)C3=C(O)C(O)=CC=C3)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)C4=C(O)C(O)=CC=C4

InChI

InChIKey=RCQTVEFBFUNTGM-BDVHUIKKSA-N

InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C39H42N6O18
Molecular Weight	882.7802
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:00:39 GMT 2023` Edited by `admin` on `Sat Dec 16 18:00:39 GMT 2023`
Record UNII	36PG6K45CP
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CORYNEBACTIN

Common Name

English

L-THREONINE, N-(2,3-DIHYDROXYBENZOYL)GLYCYL-, TRIMOL. (2->2'),(2'->2''),(2''->2)-TRILACTONE

Systematic Name

English

BACILLIBACTIN

Common Name

English

N-(2-(((2R,3S,6R,7S,10R,11S)-7,11-BIS((2-((2,3-DIHYDROXYBENZOYL)AMINO)ACETYL)AMINO)-2,6,10-TRIMETHYL-4,8,12-TRIOXO-1,5,9-TRIOXACYCLODODEC-3-YL)AMINO)-2-OXOETHYL)-2,3-DIHYDROXYBENZAMIDE

Systematic Name

English

Code System Code Type Description

CAS

95536-41-7