Isocitric Acid

HCID 1198CAS 320-77-4

기본 정보

표준 SMILES: O=C(O)CC(C(=O)O)C(O)C(=O)O
InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
분자식: C6H8O7
평균 분자량: 192.12 g/mol
단동위원소 질량: 192.02700259

이름 및 식별자

우선 이름: Isocitric Acid
IUPAC: 1-hydroxypropane-1,2,3-tricarboxylic acid
영어명: 3-carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid
분자식: C6H8O7
분자량: 192.12

이름 및 동의어

isocitric acid320-77-41-Hydroxypropane-1,2,3-tricarboxylic acid3-carboxy-2,3-dideoxypentaric acid1-Hydroxytricarballylic acid9RW6G5D4MQCHEBI:30887DTXSID10415742RefChem:923656DTXCID40366591206-282-3isocitrate

이름 더 보기

isocitricaci3-carboxy-2-hydroxypentane-1,5-dioic acid

DL-Isocitric acid3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acidI-CIT1-Hydroxy-1,2,3-propanetricarboxylic acidD-isocitratepentaric acid, 3-carboxy-2,3-dideoxy-Isocitrate acidiso citric acid

데이터베이스 식별자

CAS: 320-77-4
PubChem CID: 1198
DTXSID: DTXSID60861871
ChEMBL: CHEMBL390356、CHEMBL539669
ChEBI: CHEBI:30887
UNII: 9RW6G5D4MQ
EC Number: 206-282-3
Nikkaji: J95.796H

물성

구조 계산 물성

XLogP: -1.8
극성 표면적: 132 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 13
형식 전하: 0
복잡도: 233

실험 및 물리화학적 성질

Solubility466 mg/mL

Melting Point162 - 165 °C

Physical DescriptionSolid

Collision Cross Section · 4건

136.4 Å² [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；142.7 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；127 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

125.26 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

130.03 Å² [M-H]- [CCS Type: DT; Method: stepped-field]；146.78 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

142.8 Å² [M+Na]+；136.5 Å² [M-2H+Na]-；127.3 Å² [M-H]-

물리화학적 성질

녹는점: 105 °C · 105°C
끓는 점: 248.08 °C · 248.08°C (rough estimate)
밀도: 1.4845 · 1.4845 (rough estimate)
굴절률: 1.4455 · 1.4455 (estimate)
산도 계수 (pKa): 3.4 · 3.40±0.34(Predicted)
물리적 상태: Solid
색상: White to off-white

화학 및 산업

약리 정보

Tissue LocationsAdrenal Gland

Cellular LocationsCytoplasm；Mitochondria；Peroxisome

Metabolite Pathways · 1건

2-ketoglutarate dehydrogenase complex deficiency；Citric Acid Cycle；Congenital lactic acidosis；Fumarase deficiency；Glutaminolysis and Cancer；Mitochondrial complex II deficiency；Pyruvate dehydrogenase deficiency (E2)；Pyruvate dehydrogenase deficiency (E3)；The oncogenic action of 2-hydroxyglutarate；The oncogenic action of D-2-hydroxyglutarate in Hydroxygluaricaciduria ；Total 14 pathways, visit the HMDB page for details

공급사27 곳

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

孟成科技（上海）有限公司400-820-6829 · [email protected]

上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]

成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]

추가 설명

정의ChEBI: A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxy group.

연결된 노트

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