기본 정보
- CAS
112844-49-2- 표준 SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O- InChIKey
MGLKKQHURMLFDS-ZMASWNFJSA-N- 분자식
- C178H258N64O48
- 평균 분자량
- 4,062 g/mol
- 단동위원소 질량
- 4,059.9714962
이름 및 식별자
- 우선 이름
- Histatin 3
- IUPAC
- (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
- 영어명
- L-Asparagine, L-a-aspartyl-L-seryl-L-histidyl-L-alanyl-L-lysyl-L-arginyl-L-histidyl-L-histidylglycyl-L-tyrosyl-L-lysyl-L-arginyl-L-lysyl-L-phenylalanyl-L-histidyl-L-a-glutamyl-L-lysyl-L-histidyl-L-histidyl-L-seryl-L-histidyl-L-arginylglycyl-L-tyrosyl-L-arginyl-L-seryl-L-asparaginyl-L-tyrosyl-L-leucyl-L-tyrosyl-L-a-aspartyl-
- 분자식
- C178H258N64O48
- 분자량
- 4062.35312
이름 및 동의어
Histatin-3Histatin 3Human histatin 3112844-49-2Histatin 3 [MI]UNII-1HNW9806AYHistatin 3 (human parotid saliva)1HNW9806AYAsp-ser-his-ala-lys-arg-his-his-gly-tyr-lys-arg-lys-phe-his-glu-lys-his-his-ser-his-arg-gly-tyr-arg-ser-asn-tyr-leu-tyr-asp-asnHistatin 5 (human parotid saliva), 24a-L-arginine-24b-L-serine-24c-L-asparagine-24D-L-tyrosine-SCHEMBL31694493
물성
구조 계산 물성
- XLogP
- -25
- 극성 표면적
- 1,860 Ų
- 수소 결합 공여자 수
- 68
- 수소 결합 수용자 수
- 64
- 회전 가능 결합 수
- 139
- 무거운 원자 수
- 290
- 형식 전하
- 0
- 복잡도
- 9,630
물리화학적 성질
- 물리적 상태
- Solid
- 색상
- White to off-white
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