기본 정보
- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O- InChIKey
LXWQMKWVXMVZEX-YYWGWDAYSA-N- 분자식
- C62H100O30
- 평균 분자량
- 1,325.4 g/mol
- 단동위원소 질량
- 1,324.6299418
개요
Arganine J has been reported in Argania spinosa with data available.
이름 및 식별자
- 우선 이름
- Arganine J
- IUPAC
- [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
이름 및 동의어
Arganine JRefChem:9161503-O-apiofuranosyl--1-4-glucopyranosyl-28-O-(apiofuranosyl-1-3-xylopyranosyl-1-4-rhamnopyranosyl-1-2-arabinopyranosyl)bayogenin((2S,3R,4S,5S)-3-((2S,3R,4S,5R,6S)-5-((2S,3R,4S,5R)-4-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-3,5-dihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl) (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-((2R,3R,4R,5S,6R)-5-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateSCHEMBL30673494
데이터베이스 식별자
- Nikkaji
- J866.388B
물성
구조 계산 물성
- XLogP
- -3.7
- 극성 표면적
- 472 Ų
- 수소 결합 공여자 수
- 17
- 수소 결합 수용자 수
- 30
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 92
- 형식 전하
- 0
- 복잡도
- 2,620
관련 반응
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