(Q105170677)

English

(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(3S,4S,5R,6R,8S,9S,10R,13S,14S,17R)-3,4,5,6-tetrahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one

chemical compound

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instance of

type of chemical entity

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subclass of

withanolides

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mass

506.287968304 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₂O₈

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canonical SMILES

O=C1OC(CC(=C1CO)C)C(C)C2CCC3C4CC(O)C5(O)C(O)C(O)CC(=O)C5(C)C4CCC23C

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isomeric SMILES

CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)[C@@H](O)[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1

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found in taxon

Withania aristata

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stated in

Identifiers

InChI

InChI=1S/C28H42O8/c1-13-9-21(36-25(34)16(13)12-29)14(2)17-5-6-18-15-10-23(32)28(35)24(33)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32-33,35H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28+/m0/s1

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InChIKey

MRLVVVMKNONDOH-YGDYIFIGSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

MRLVVVMKNONDOH-YGDYIFIGSA-N

1 reference

(Q105170677)

(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(3S,4S,5R,6R,8S,9S,10R,13S,14S,17R)-3,4,5,6-tetrahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one

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