기본 정보
- CAS
136752-88-0- 표준 SMILES
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)O- InChIKey
KFKRXESVMDBTNQ-UHFFFAOYSA-N- 분자식
- C34H38N4O6
- 평균 분자량
- 598.7 g/mol
- 단동위원소 질량
- 598.27913494
개요
Hematoporphyrin is a dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups. It has a role as a photosensitizing agent. It is a member of protoporphyrins and a dicarboxylic acid. It is functionally related to a protoporphyrin.
이름 및 식별자
- 우선 이름
- Hematoporphyrin
- IUPAC
- 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
이름 및 동의어
HEMATOPORPHYRINHaematoporphyrinHematoporphyrin IX14459-29-1PhotodynHematoporphyrin IHemoporfinNSC 59265NSC-5926521H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-HPNSC59265
이름 더 보기
NSC 267084NSC-2670847,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acidHBT6M5H3793-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acidHematoporphyrin_I2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-MFCD00005077
데이터베이스 식별자
- CAS
136752-88-0、14459-29-1- PubChem CID
- 11103
- DTXSID
DTXSID00864508- ChEMBL
CHEMBL317840- ChEBI
CHEBI:36162- UNII
- HBT6M5H379
- Nikkaji
- J1.925.508E、J55.181C
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 172 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,020
실험 및 물리화학적 성질
Collision Cross Section
248.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
249.45 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
관련 반응
3건
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