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Stachybocin B

  • Formula: C52H70N2O11

  • Molecular weight: 899.10

  • Smiles: CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)CC9(O8)C(CCC1C9(CC(C(C1(C)C)O)O)C)C)O)C)O)(C)C

  • Type: Benzofurans

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Stachybocin B

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Stachybocin B

  • First synonym: None

  • Synonyms: Stachybocin B,(2S)-6-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]hexanoic acid,DTXSID90891848,(2S)-6-((3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro(2,3-e)isoindole)-7'-yl)-2-((2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro(2,3-e)isoindole)-7'-yl)hexanoic acid,158827-61-3,STB B,CHEBI:213479,DTXCID301031269,NS00094917,(2S)-6-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]hexanoic acid

Identifiers / External links

  • CAS: 158827-61-3

  • PubChem CID: 10509958

  • DSS TOX CID: DTXCID301031269

  • Chemical Entities of Biological Interest (CHEBI): CHEBI:213479

  • CompTox Chemicals Dashboard (DTXSID): DTXSID90891848

Structure

  • Smiles: CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)CC9(O8)C(CCC1C9(CC(C(C1(C)C)O)O)C)C)O)C)O)(C)C

  • Isomeric smiles: C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C

  • Inchi: InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-35(55)19-28-32(41(30)64-51)24-53(44(28)60)18-10-9-11-34(46(62)63)54-25-33-29(45(54)61)20-36(56)31-22-52(65-42(31)33)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1

  • Inchikey: ZRTGPZGAMCJZNA-CRDDFVEESA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C52H70N2O11

  • Molecular weight: 899.10

  • Monoisotopic mass: 898.49796105

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