Chem
J-GLOBAL ID：200907028717947195   Nikkaji number：J640.611D

Hemibrevetoxin B

ヘミブレベトキシンB
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C28H42O7
Molecular formula furigana： C28-H42-O7
Molecular weight： 490.637
InChI： InChI=1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1
InChI key： HINDCSLBLBWIIV-HWFPZXRZSA-N
SMILES： C[C@@]12CC[C@@H]3O[C@H](CC/C=C\C=C)[C@@](C)(O)CC[C@H]3O[C@H]1C[C@H]1O[C@H](CC(=C)C=O)C[C@H](O)[C@@H]1O2
Systematic name  (3)：
  • (2R,4aβ,10aα,11aα,14S,15R)-α-メチレン-4α,14-ジヒドロキシ-5aβ,14-ジメチル-15-[(Z)-3,5-ヘキサジエニル]ドデカヒドロ-8α,9β-(エポキシブタノ)-1,5,10-トリオキサ-1H-シクロヘプタ[b]ナフタレン-2α-プロパナール
  • 2-{[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-ヘキサ-3,5-ジエン-1-イル]-6,15-ジヒドロキシ-6,12-ジメチル-2,8,13,18-テトラオキサテトラシクロ[10.8.0.03,9.014,19]イコサン-17-イル]メチル}プロパ-2-エナール
  • 2-{[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dien-1-yl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl}prop-2-enal
Other name (3)：
  • ヘミブレベトキシンB
  • Hemibrevetoxin B
  • (2R,4aβ,10aα,11aα,14S,15R)-α-Methylene-4α,14-dihydroxy-5aβ,14-dimethyl-15-[(Z)-3,5-hexadienyl]dodecahydro-8α,9β-(epoxybutano)-1,5,10-trioxa-1H-cyclohepta[b]naphthalene-2α-propanal
CAS registry number： 122271-91-4
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