(Q27156512)

monacolin J acid (English)

19 October 2016

chemical formula

C₁₉H₃₀O₅

1 reference

monacolin J acid (English)

19 October 2016

canonical SMILES

CC1CC(C2C(C(C=CC2=C1)C)CCC(CC(CC(=O)O)O)O)O

1 reference

monacolin J acid (English)

19 October 2016

isomeric SMILES

C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)O

1 reference

monacolin J acid (English)

InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1

19 October 2016

Identifiers

InChI

1 reference

monacolin J acid (English)

FJQFRDAWQRBFCG-IRUSZSJRSA-N

19 October 2016

InChIKey

2 references

monacolin J acid (English)

19 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3R,5R)-3,5-Dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]heptanoic acid (English)

19 October 2016

2 references

monacolin J acid (English)

matched by identifier from

19 October 2016

InChIKey

FJQFRDAWQRBFCG-IRUSZSJRSA-N

Reaxys registry number

9437849

1 reference

monacolin J acid (English)

19 October 2016

ChEBI ID

82971

mapping relation type

2 references

monacolin J acid (English)

matched by identifier from

19 October 2016

International Chemical Identifier

InChI

InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1

1 reference

0 references

1 reference

3HLE (English)

19 October 2016

1 reference

3HLD (English)