기본 정보
- CAS
92953-54-3- 표준 SMILES
CC(=O)N[C@H]1[C@H](O[C@H]2C[C@@H](C(=O)NCCS(=O)(=O)O)[NH2+][C@@H]2CO)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O- InChIKey
RPNZWZDLNYCCIG-HMMVDTEZSA-O- 분자식
- C16H30N3O14S2+
- 평균 분자량
- 552.6 g/mol
- 단동위원소 질량
- 552.11691999
이름 및 식별자
- 우선 이름
- (2R,3S,5S)-2-(Hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]-3-pyrrolidiniumyl 2-acetamido-2-deoxy-4-O-sulfo-beta-D-glucopyranoside
- IUPAC
- 2-[[(2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-carbonyl]amino]ethanesulfonic acid
- 현지명
- 벌게신A
- 영어명
- bulgecin A
- 분자식
- C16H29N3O14S2
- 분자량
- 551.54
이름 및 동의어
(2R,3S,5S)-2-(Hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]-3-pyrrolidiniumyl 2-acetamido-2-deoxy-4-O-sulfo-beta-D-glucopyranoside(2R,3S,5S)-2-(Hydroxymethyl)-5-((2-sulfoethyl)carbamoyl)-3-pyrrolidiniumyl 2-acetamido-2-deoxy-4-O-sulfo-beta-D-glucopyranoside(2R,3S,5S)-3-(((2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl)oxy)-2-(hydroxymethyl)-5-((2-sulfoethyl)carbamoyl)pyrrolidin-1-ium(2R,3S,5S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidin-1-iumRefChem:3975842-[[(2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-carbonyl]amino]ethanesulfonic acid4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE2-[[4-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidine-2-carbonyl]amino]ethanesulfonic acidDB02595(2R,3S,5S)-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidinium-3-yl 2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-glucopyranoside벌게신Abulgecin A
이름 더 보기
Ethanesulfonic acid,2-[[4-O-[2-(acetylamino)-2-deoxy-4-O-sulfo-b-D-glucopyranosyl]-2,3,5-trideoxy-2,5-imino-D-arabino-hexonoyl]amino]-(9CI)Ethanesulfonic acid, 2-[[4-O-[2-(acetylamino)-2-deoxy-4-O-sulfo-β-D-glucopyranosyl]-2,3,5-trideoxy-2,5-imino-D-arabino-hexonoyl]amino]- (9CI)
데이터베이스 식별자
- CAS
92953-54-3- PubChem CID
- 5287797
물성
구조 계산 물성
- XLogP
- -7.9
- 극성 표면적
- 289 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 35
- 형식 전하
- 1
- 복잡도
- 950
물리화학적 성질
- 밀도
- 1.72 · 1.72±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -3 · -3+-.0.18(Predicted)
화학 및 산업
공급사4 곳
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
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TargetMol中国（陶术生物）15002134094 · [email protected]
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