기본 정보
- CAS
102583-47-1- 표준 SMILES
OCC1=CC(NC2C(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C(CO)C2O)C(O)C(O)C1O- InChIKey
QYKWCMVFBWGYRE-UHFFFAOYSA-N- 분자식
- C20H35NO14
- 평균 분자량
- 513.5 g/mol
- 단동위원소 질량
- 513.20575479
개요
2-(Hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol is a glycoside.
이름 및 식별자
- 우선 이름
- 2-(Hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol
- IUPAC
- 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol
- 영어명
- Validamycin B
- 분자식
- C20H35NO14
- 분자량
- 513.49
이름 및 동의어
Antibiotic T 7545BG62ZMJ7H9PSCHEMBL14408678CHEBI:184340CEA583471,5-Dideoxy-4-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-D-chiro-inositol2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triolD-chiro-Inositol, 1,5-dideoxy-4-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-D-chiro-Inositol, 1,5-dideoxy-4-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-[[4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-, [1S-(1alpha,4alpha,5beta,6alpha)]-Validamycin BD-chiro-Inositol, 1,5-dideoxy-4-O-β-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-
이름 더 보기
물성
구조 계산 물성
- XLogP
- -6.7
- 극성 표면적
- 273 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 728
실험 및 물리화학적 성질
Melting Point132 - 142 °C
Physical DescriptionSolid
물리화학적 성질
- 끓는 점
- 857.3 · 857.3±65.0 °C(Predicted)
- 밀도
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.92 · 12.92±0.70(Predicted)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
응용 분야
용도Validamycin B is a an antibiotic and potential fungicide in the treatment and protection of rice plants against sheath blight.
추가 설명
정의ChEBI: A member of the class of validamycins that is validamycin A in which the pro-R hydrogen at the unsubstituted position of the cycloxexane ring has been replaced by a hydroxy group.
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