(Q105102769)

English

2-[[(3S,8R,9R,10R,12R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

group of stereoisomers with the chemical formula C₃₆H₆₂O₈

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Statements

instance of

group of stereoisomers

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subclass of

protostane/dammarane triterpenoid

1 reference

inferred from

protostane/dammarane triterpenoid

mass

622.444468944 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₆₂O₈

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canonical SMILES

OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C2(C)C)C(O)C(O)C1O

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isomeric SMILES

CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)C1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CC[C@]12C

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found in taxon

Panax notoginseng

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stated in

Metabolite profiling of Panax notoginseng using UPLC-ESI-MS

Identifiers

InChI

InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23?,24?,25+,26-,27?,28?,29?,30?,31?,33-,34+,35+,36-/m0/s1

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InChIKey

CKUVNOCSBYYHIS-GCAZOTEOSA-N

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1 reference

2 January 2023

inferred from InChIKey

1 reference

(Q105102769)

2-[[(3S,8R,9R,10R,12R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Statements

Identifiers

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