기본 정보
- 표준 SMILES
O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1- InChIKey
FPWMCUPFBRFMLH-UHFFFAOYSA-N- 분자식
- C10H10O6
- 평균 분자량
- 226.18 g/mol
- 단동위원소 질량
- 226.04773804
개요
Prephenic acid is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a (1s,4s)-prephenate(2-) and a prephenate(2-).
이름 및 식별자
- 우선 이름
- 1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid
- IUPAC
- 1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
- 현지명
- 프레펜산
- 영어명
- prephenic acid
- 분자식
- C10H10O6
- 분자량
- 226.18
이름 및 동의어
prephenate126-49-81-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acidRefChem:907541Prephenic acid1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acidPrephenic acid, ciscis-prephenic acid1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid(1s,4s)-prephenic acidZ66B98Z97Icis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid
이름 더 보기
프레펜산α-Oxo-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1β-propanoic acid2,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-α-oxo-
87664-40-22,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-alpha-oxo-(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acidPREcis-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acidPrephenic acid [MI]UNII-Z66B98Z97Ibmse000108
데이터베이스 식별자
- CAS
126-49-8、87664-40-2- PubChem CID
- 1028
- DTXSID
DTXSID60894109- ChEBI
CHEBI:16666- UNII
- Z66B98Z97I
- Nikkaji
- J38.009A、J598.335E
물성
구조 계산 물성
- XLogP
- -0.5
- 극성 표면적
- 112 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 378
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section155 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 끓는 점
- 482.6 · 482.6±45.0 °C(Predicted)
- 밀도
- 1.543 · 1.543±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.48 · 2.48±0.54(Predicted)
화학 및 산업
추가 설명
정의ChEBI: An oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1.
관련 반응
2건
연결된 노트
불러오는 중…