(Q105167603)

English

(3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

652.41864812 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₆₀O₁₀

0 references

canonical SMILES

O=C(O)CC(O)(C)CC(=O)OC1C(O)CC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(CO)CCC(O)C(O)(C)C)C4(C)C(O)C3)C

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isomeric SMILES

CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)C(C)(C)[C@@H]1CC3

0 references

found in taxon

Hypholoma fasciculare

1 reference

stated in

Lanostane triterpenoids from the mushroom Naematoloma fasciculare

Identifiers

InChI

InChI=1S/C36H60O10/c1-31(2)25-11-10-22-23(34(25,6)16-24(38)30(31)46-29(43)18-33(5,45)17-28(41)42)15-27(40)36(8)21(13-14-35(22,36)7)20(19-37)9-12-26(39)32(3,4)44/h20-21,24-27,30,37-40,44-45H,9-19H2,1-8H3,(H,41,42)/t20-,21+,24+,25-,26+,27-,30-,33-,34+,35-,36-/m0/s1

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InChIKey

MMDIZKAAMZRKRJ-KKGPIOPUSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MMDIZKAAMZRKRJ-KKGPIOPUSA-N

ChEBI ID

209524

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C36H60O10/c1-31(2)25-11-10-22-23(34(25,6)16-24(38)30(31)46-29(43)18-33(5,45)17-28(41)42)15-27(40)36(8)21(13-14-35(22,36)7)20(19-37)9-12-26(39)32(3,4)44/h20-21,24-27,30,37-40,44-45H,9-19H2,1-8H3,(H,41,42)/t20-,21+,24+,25-,26+,27-,30-,33-,34+,35-,36-/m0/s1

1 reference

Natural Product Atlas ID

NPA018385

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

MMDIZKAAMZRKRJ-KKGPIOPUSA-N

(Q105167603)

(3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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