(Q105380554)

English

(2S,3R,5R,10R,13R,14S,16S,17R)-2,3,14,16-tetrahydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

group of stereoisomers with the chemical formula C₂₇H₄₄O₈

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Statements

instance of

group of stereoisomers

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1 reference

496.30361836799995 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₇H₄₄O₈

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canonical SMILES

O=C1C=C2C(CCC3(C)C(C(O)CC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14

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isomeric SMILES

CC(C)(O)CC[C@@H](O)C(C)(O)[C@H]1[C@@H](O)C[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C

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found in taxon

Tapinella panuoides

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stated in

Ecdysteroid constituents of the mushroom Tapinella panuoides1Part 58 in the series “Plant Substances”. For part 57 see Ref.[1], Vokáč et al. (1998) [Vokáč, K., Buděšı́nský, M., Harmatha, J. and Pı́š, J., Tetrahedron, 1998, 54, 1657].1

Identifiers

InChI

InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)22-20(31)13-27(35)15-10-17(28)16-11-18(29)19(30)12-24(16,3)14(15)6-9-25(22,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14?,16-,18+,19-,20-,21+,22-,24+,25+,26?,27+/m0/s1

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InChIKey

ZOKOAVXGNRAXRR-BNUOIZDWSA-N

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PubChem CID

139587971

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based on heuristic

inferred from InChIKey

ChEBI ID

227515

mapping relation type

exact match

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matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)22-20(31)13-27(35)15-10-17(28)16-11-18(29)19(30)12-24(16,3)14(15)6-9-25(22,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14?,16-,18+,19-,20-,21+,22-,24+,25+,26?,27+/m0/s1

1 reference

Natural Product Atlas ID

NPA017551

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

ZOKOAVXGNRAXRR-BNUOIZDWSA-N

(Q105380554)

(2S,3R,5R,10R,13R,14S,16S,17R)-2,3,14,16-tetrahydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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