Mrv0541 07081413472D          

 24 26  0  0  1  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  1  0  0  0
  2  1  1  0  0  0  0
  2 15  1  6  0  0  0
  2  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6 12  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  1  8  1  0  0  0  0
  9  6  1  0  0  0  0
  2  9  1  0  0  0  0
 13  9  1  0  0  0  0
  9 20  1  1  0  0  0
 10  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 18 11  1  0  0  0  0
 13 11  1  0  0  0  0
 12 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  6  0  0  0
  4 23  1  6  0  0  0
  7 24  2  0  0  0  0
M  END
> <ID>
CHEBI:78258

> <NAME>
oryzalexin A

> <DEFINITION>
A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3α- and 7-positions respectively.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7796

> <SYNONYM>
3alpha-ent-sandaracopimaradien-7-one; 3alpha,7-oxo-ent-sandaracopimaradiene

> <IUPAC_NAME>
(3alpha,5beta,9beta,10alpha)-3-hydroxypimara-8(14),15-dien-7-one

> <FORMULA>
C20H30O2

> <MASS>
302.45100

> <MONOISOTOPIC_MASS>
302.22458

> <CHARGE>
0

> <SMILES>
CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12

> <INCHI>
InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1

> <INCHIKEY>
QOWLIQGNZBOQNG-JECYIRHJSA-N

> <CAS_REGISTRY_NUMBER>
85394-31-6

> <REAXYS_REGISTRY_NUMBER>
5285581

> <CHEMIDPLUS>
85394-31-6

> <KEGG_COMPOUND_ACCESSION>
C09148

> <KNAPSACK_ACCESSION>
C00003461

> <METACYC_ACCESSION>
CPD-7093

$$$$