기본 정보
- CAS
1419881-43-8- 표준 SMILES
CC(C)CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1- InChIKey
PBEDWPIWZYHNPL-RHKAOURMSA-N- 분자식
- C51H89N7O13
- 평균 분자량
- 1,008.3 g/mol
- 단동위원소 질량
- 1,007.65183592
개요
Surfactin A is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-11-methyldodecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antiviral agent, a metabolite, an antibacterial agent, a surfactant, an antineoplastic agent and an antifungal agent. It is a lipopeptide antibiotic, a cyclodepsipeptide and a macrocyclic lactone.
이름 및 식별자
- 우선 이름
- Surfactin A
- IUPAC
- 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
이름 및 동의어
surfactin ACHEBI:719763-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(8-methylnonyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid3-((3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(8-methylnonyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl)propanoic acidRefChem:1868203-((3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl)propanoic acidSurfactin A1E5UL4K2TARSCHEMBL29382215Q271398381419881-43-8
데이터베이스 식별자
- CAS
1419881-43-8- PubChem CID
- 70789014
- ChEBI
CHEBI:71976- UNII
- E5UL4K2TAR
물성
구조 계산 물성
- XLogP
- 7.7
- 극성 표면적
- 305 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 71
- 형식 전하
- 0
- 복잡도
- 1,770
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