Ketcher 10041914002D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
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    4.3478   -6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -5.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079   -5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -7.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -6.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -7.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -5.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -7.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5009   -6.6037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -5.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287   -4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -8.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -4.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -9.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0     0  0
  2  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  6 11  1  0     0  0
  6 12  1  6     0  0
  7 13  1  0     0  0
 10 14  1  0     0  0
 11 15  1  0     0  0
 14 16  1  0     0  0
  8 13  1  0     0  0
  9 10  1  0     0  0
 15 16  1  0     0  0
  3 17  1  1     0  0
  2 18  1  1     0  0
  8 19  1  1     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 14 21  1  6     0  0
 21  1  2  0     0  0
  8 22  1  6     0  0
 21 23  1  0     0  0
 10 24  1  1     0  0
 14 25  1  1     0  0
M  END
> <ID>
CHEBI:145024

> <NAME>
steviol

> <DEFINITION>
An ent-kaurane diterpenoid that is 5β,8α,9β,10α-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group.

> <STAR>
3

> <SYNONYM>
hydroxydehydrostevic acid; (14-alpha)-13-hydroxykaur-16-en-18-oic acid; (-)-steviol

> <IUPAC_NAME>
13alpha-hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid

> <FORMULA>
C20H30O3

> <MASS>
318.457

> <MONOISOTOPIC_MASS>
318.21949

> <CHARGE>
0

> <SMILES>
O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O)CC2)[H])(CCC1)C)[H])C)O

> <INCHI>
InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1

> <INCHIKEY>
QFVOYBUQQBFCRH-VQSWZGCSSA-N

> <CAS_REGISTRY_NUMBER>
471-80-7

> <CHEMIDPLUS>
471-80-7

> <KEGG_COMPOUND_ACCESSION>
C20212

> <KNAPSACK_ACCESSION>
C00034695

> <METACYC_ACCESSION>
CPD-14501

> <WIKIPEDIA_ACCESSION>
Steviol

> <AGRICOLA_CITATION>
IND605891739

> <PUBMED_CITATION>
15610349; 28903608; 29064007; 29892740; 29899860; 31182573; 31324778

$$$$