Marvin  08150717412D          

 36 40  0  0  0  0            999 V2000
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4289    0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5722    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  1 23  1  1  0  0  0
  2  1  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  6  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 28  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  6  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
 25  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 13 28  1  0  0  0  0
 35 13  1  0  0  0  0
 30 14  1  0  0  0  0
 14 15  1  0  0  0  0
 35 15  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  1  0  0  0
 19 18  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 21 22  1  1  0  0  0
 25 26  1  6  0  0  0
 28 30  1  0  0  0  0
 28 29  1  1  0  0  0
 30 32  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <ID>
CHEBI:37659

> <NAME>
oleanolic acid

> <DEFINITION>
A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a β-hydroxy group at position 3.

> <STAR>
3

> <SYNONYM>
Virgaureagenin B; Oleanic acid; Giganteumgenin C; Caryophyllin; Caryophyllin; Astrantiagenin C; Astrantiagenin C; 3beta-Hydroxyolean-12-en-28-oic acid

> <IUPAC_NAME>
3beta-hydroxyolean-12-en-28-oic acid

> <FORMULA>
C30H48O3

> <MASS>
456.70030

> <MONOISOTOPIC_MASS>
456.36035

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI>
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <INCHIKEY>
MIJYXULNPSFWEK-GTOFXWBISA-N

> <CAS_REGISTRY_NUMBER>
508-02-1

> <CHEMIDPLUS>
508-02-1

> <KEGG_COMPOUND_ACCESSION>
C17148

> <WIKIPEDIA_ACCESSION>
Oleanolic_acid

> <PUBMED_CITATION>
15541359; 24393202

$$$$