기본 정보
- CAS
86630-09-3- 표준 SMILES
O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccc(C(=O)O)[nH]c1=O- InChIKey
CWXNEBSQRIECMV-PJKMHFRUSA-N- 분자식
- C13H14N2O7
- 평균 분자량
- 310.26 g/mol
- 단동위원소 질량
- 310.08010079
개요
Acromelic acid A is a pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has a role as a neurotoxin, a NMDA receptor agonist and a fungal metabolite. It is a tricarboxylic acid, a pyridone and a pyrrolidinecarboxylic acid. It is functionally related to a L-proline.
이름 및 식별자
- 우선 이름
- acromelic acid A
- IUPAC
- 5-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid
- 현지명
- 아크로멜산A
- 영어명
- acromelic acid A
- 분자식
- C13H14N2O7
- 분자량
- 310.26
이름 및 동의어
Acromelic acid A86630-09-3MDU5184Y3CDTXSID708971465-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acidCHEBI:1346902-Pyridinecarboxylic acid, 5-((3S,4S,5S)-5-carboxy-4-(carboxymethyl)-3-pyrrolidinyl)-1,6-dihydro-6-oxo-2-Pyridinecarboxylic acid, 5-(5-carboxy-4-(carboxymethyl)-3-pyrrolidinyl)-1,6-dihydro-6-oxo-, (3S-(3alpha,4alpha,5beta))-5-((3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl)-6-oxo-1H-pyridine-2-carboxylic acidRefChem:109419DTXCID1013265715-[(3s,4s,5s)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-2-carboxylic acid
이름 더 보기
아크로멜산A(2S)-2α-Carboxy-4β-[(6-carboxy-2-oxo-1,2-dihydropyridin)-3-yl]pyrrolidine-3β-acetic acid5-[(3S)-5β-Carboxy-4α-carboxymethylpyrrolidin-3α-yl]-1,6-dihydro-6-oxopyridine-2-carboxylic acid5-[(3S)-5β-Carboxy-4α-(carboxymethyl)pyrrolidin-3α-yl]-1,6-dihydro-6-oxopyridine-2-carboxylic acid1,2-Dihydro-2-oxo-3-[(3S)-4α-(carboxymethyl)-5β-carboxypyrrolidin-3α-yl]pyridine-6-carboxylic acid
물성
구조 계산 물성
- XLogP
- -3.5
- 극성 표면적
- 153 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 608
물리화학적 성질
- 끓는 점
- 740.5 · 740.5±60.0 °C(Predicted)
- 밀도
- 1.577 · 1.577±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.93 · 1.93±0.60(Predicted)
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