(Q105262701)

English

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

group of stereoisomers with the chemical formula C₄₂H₇₂O₁₃

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Statements

instance of

group of stereoisomers

0 references

subclass of

protostane/dammarane triterpenoid

1 reference

inferred from

protostane/dammarane triterpenoid

mass

784.497292364 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₇₂O₁₃

0 references

canonical SMILES

OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C(CCC54C)C(OC6OC(CO)C(O)C(O)C6O)(C)CCC=C(C)C)C2(C)C)C(O)C(O)C1O

0 references

found in taxon

Panax notoginseng

2 references

stated in

Medicinal flowers. XI. Structures of new dammarane-type triterpene diglycosides with hydroperoxide group from flower buds of Panax ginseng

stated in

Metabolite profiling of Panax notoginseng using UPLC-ESI-MS

Panax ginseng

1 reference

stated in

Saponins of the leaves of Panax ginseng C. A. Meyer.

Identifiers

InChI

InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3

0 references

InChIKey

SWIROVJVGRGSPO-UHFFFAOYSA-N

0 references

1 reference

26 December 2021

1 reference

MassBank accession ID

MSBNK-RIKEN-PR308669

1 reference

InChIKey

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

SWIROVJVGRGSPO-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

retrieved

4 September 2022

based on heuristic

InChIKey match

Human Metabolome Database ID

HMDB0039545

1 reference

based on heuristic

inferred from InChIKey

Probes And Drugs ID

PD065133

0 references

(Q105262701)

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

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