Ketcher 07041916382D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:141130

> <NAME>
grandiflorenic acid

> <DEFINITION>
A tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties.

> <STAR>
3

> <SYNONYM>
kauradienoic acid; kaura-9(11),16-dien-18-oic acid; ent-kaura-9(11),16-dien-18-oic acid

> <IUPAC_NAME>
(5beta,8alpha,10alpha,13alpha)-kaura-9(11),16-dien-18-oic acid

> <FORMULA>
C20H28O2

> <MASS>
300.442

> <MONOISOTOPIC_MASS>
300.20893

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14-,15+,18-,19-,20-/m1/s1

> <INCHIKEY>
RJIPNPHMQGDUBW-RFGKEDTNSA-N

> <CAS_REGISTRY_NUMBER>
22338-67-6

> <CHEMIDPLUS>
22338-67-6

> <PUBMED_CITATION>
15787248; 19581023; 20116261; 29427474; 30097110; 577885; 578433; 578458; 6540830

$$$$