기본 정보
- CAS
1341223-49-1- 표준 SMILES
C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@@H](O)[C@H](O[C@H]2[C@@H]3O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]5[C@H](OC[C@H]6O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O3)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]6OC(=O)[C@@H](C)CC)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H]1C- InChIKey
OBFQLSAPCYUFRB-CXKBSNDASA-N- 분자식
- C66H110O30
- 평균 분자량
- 1,383.6 g/mol
- 단동위원소 질량
- 1,382.70819209
개요
Calysolin III is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a pentasaccharide derivative, a macrocyclic lactone and a resin glycoside. It is functionally related to a jalapinolic acid and a tiglic acid.
이름 및 식별자
- 우선 이름
- Calysolin III
- IUPAC
- [(2S,3R,4S,5S,6S)-2-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,31-bis(hydroxymethyl)-12-methyl-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-4-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
이름 및 동의어
Calysolin IIICHEBI:68898RefChem:937621((2S,3R,4S,5S,6S)-2-(((1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,31-bis(hydroxymethyl)-12-methyl-37,38-bis(((2S)-2-methylbutanoyl)oxy)-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo(34.3.1.13,7.09,14.028,33)hentetracontan-41-yl)oxy)-3-hydroxy-6-methyl-5-((E)-2-methylbut-2-enoyl)oxyoxan-4-yl) (2S,3S)-3-hydroxy-2-methylbutanoateQ27137253
데이터베이스 식별자
- CAS
1341223-49-1- PubChem CID
- 56833554
- ChEBI
CHEBI:68898- Nikkaji
- J3.008.594I
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 426 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 30
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 96
- 형식 전하
- 0
- 복잡도
- 2,420
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