Trichoverrin B
기본 정보
- CAS
76685-82-0- 표준 SMILES
CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@@H](C)O)[C@](C)([C@@]2(COC(=O)/C=C(\C)CCO)CC1)[C@]31CO1- InChIKey
SYKUAMFXVHJZSH-ZJYSOYOTSA-N- 분자식
- C29H40O9
- 평균 분자량
- 532.6 g/mol
- 단동위원소 질량
- 532.26723285
개요
Trichoverrin B has been reported in Albifimbria verrucaria and Myrothecium verrucaria with data available.
이름 및 식별자
- 우선 이름
- Trichoverrin B
- IUPAC
- [(1S,2R,7R,9R,11R,12S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate
이름 및 동의어
Trichoverrin BX8Z0864KZ5UNII-X8Z0864KZ576685-82-0Trichothec-9-ene-4,15-diol, 12,13-epoxy-, 4-((2Z,4E,6S,7R)-6,7-dihydroxy-2,4-octadienoate) 15-((2E)-5-hydroxy-3-methyl-2-pentenoate), (4beta)-TRICHOTHEC-9-ENE-4,15-DIOL, 12,13-EPOXY-, 4-((2Z,4E,6S,7R)-6,7-DIHYDROXY-2,4-OCTADIENOATE) 15-((2E)-5-HYDROXY-3-METHYL-2-PENTENOATE), (4.BETA.)-((1S,2R,7R,9R,11R,12S)-2-(((E)-5-hydroxy-3-methylpent-2-enoyl)oxymethyl)-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-11-yl) (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate[(1S,2R,7R,9R,11R,12S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoateRefChem:191318((1S,2R,7R,9R,11R)-2-(((E)-5-hydroxy-3-methylpent-2-enoyl)oxymethyl)-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-11-yl) (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate[(1S,2R,7R,9R,11R)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate
데이터베이스 식별자
- CAS
76685-82-0- PubChem CID
- 6440551
- ChEMBL
CHEMBL136186- UNII
- X8Z0864KZ5
- Nikkaji
- J1.731.982E
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 135 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,040
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