(-)-3-디히드로시키믹산

3-Dehydroshikimate

HCID 439774
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기본 정보

CAS
2922-42-1
표준 SMILES
O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1
InChIKey
SLWWJZMPHJJOPH-PHDIDXHHSA-N
분자식
C7H8O5
평균 분자량
172.13 g/mol
단동위원소 질량
172.03717335

이름 및 식별자

우선 이름
3-Dehydroshikimate
IUPAC
(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
현지명
(-)-3-디히드로시키믹산
영어명
(-)-3-Dehydroshikimic acid
분자식
C7H8O5
분자량
172.14

이름 및 동의어

3-dehydroshikimate(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid(4S,5R)-4,5-bis(oxidanyl)-3-oxidanylidene-cyclohexene-1-carboxylic acidCHEBI:16630(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylateRefChem:9365127655-56-72922-42-1(-)-3-dehydroshikimic acid(-)-3-Dehydro Shikimic Acid3-dehydroshikimic acid(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid
이름 더 보기
(-)-3-디히드로시키믹산DHS3-DHS4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid5-DEHYDROSHIKIMIC ACIDShikimic Acid Impurity 8(-)-3-DehydroShikimicAci4,5-DIHYDROXY-3-OXO TRANS(?)-3-Dehydro Shikimic Acid
1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-oxo-, (4S,5R)-Shikimic Acid Impurity 9Shikimic acid, 3-dehydro-(-)-3-DehydroShikimicAcidSCHEMBL218786orb2942912CHEBI:30918DTXSID101370235

데이터베이스 식별자

CAS
2922-42-1
PubChem CID
439774
DTXSID
DTXSID701030506
ChEBI
CHEBI:30918
EC Number
634-499-7
Nikkaji
J412.314J

물성

구조 계산 물성

XLogP
-1.4
극성 표면적
94.8 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
5
회전 가능 결합 수
1
무거운 원자 수
12

실험 및 물리화학적 성질

Collision Cross Section · 3건

132 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；149.1 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

136.77 Ų [M-H]- [CCS Type: DT; Method: stepped-field]；132.73 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]

149.2 Ų [M+Na]+；131.9 Ų [M+H]+；132.2 Ų [M-H]-

물리화학적 성질

녹는점
150 · 150-152 °C
끓는 점
405.1 · 405.1±45.0 °C(Predicted)
밀도
1.713 · 1.713±0.06 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
메탄올(약간 용해됨), 물(약간 용해됨)
물리적 상태
고체

화학적 성질

Off-White Powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesEye Irrit. 2 (100%)

안전 데이터

wgk
3
risk_code
36
hazard_code
Xi
safety_code
26
Hazard Classifications
Eye Irrit. 2
스토리지 클래스
11 - Combustible Solids

화학 및 산업

응용 분야

용도A metabolite of Shikimic Acid

상·하류 제품 정보

공급사55 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]

추가 설명

정의ChEBI: A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group.

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