(Q105152656)

English

(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

1 reference

based on heuristic

inferred from SMILES

mass

594.267626784 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₂O₁₂

0 references

canonical SMILES

O=CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC2(O)CCC4C1CCC5(C)C(C6=COC(=O)C=C6)C(O)CC45O

0 references

isomeric SMILES

C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C=O)[C@@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1

0 references

found in taxon

Drimia elata

1 reference

stated in

Bufadienolides from Drimia robusta BAK

Identifiers

InChI

InChI=1S/C30H42O12/c1-27-7-5-17-18(30(27,39)11-19(33)22(27)15-2-3-21(34)40-13-15)6-9-29(38)10-16(4-8-28(17,29)14-32)41-26-25(37)24(36)23(35)20(12-31)42-26/h2-3,13-14,16-20,22-26,31,33,35-39H,4-12H2,1H3/t16-,17-,18+,19-,20+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1

0 references

InChIKey

LJMMDGJVOPWTGH-KYHHGZFYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LJMMDGJVOPWTGH-KYHHGZFYSA-N

LIPID MAPS ID

LMST01130043

1 reference

InChIKey

LJMMDGJVOPWTGH-KYHHGZFYSA-N

17 April 2021

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

(Q105152656)

(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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