(Q105146881)

English

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

group of stereoisomers with the chemical formula C₄₂H₇₀O₁₂

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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

766.9996 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₇₀O₁₂

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canonical SMILES

OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(C(=C)CCC=C(C)C)CCC65C)C3(C)C)CO)C(O)C(O)C1O

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Identifiers

InChI

InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10,23-38,43-50H,3,9,11-20H2,1-2,4-8H3

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InChIKey

KWDWBAISZWOAHD-UHFFFAOYSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

KWDWBAISZWOAHD-UHFFFAOYSA-N

1 reference

Human Metabolome Database ID

HMDB0252727

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

KWDWBAISZWOAHD-UHFFFAOYSA-N

Probes And Drugs ID

PD087654

0 references

(Q105146881)

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

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Identifiers

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