Structure database (LMSD)

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LM IDLMPR0104090001
Common Name(-)-Cassaic acid
Systematic Name-
Synonyms-
Exact Mass
334.2144 (neutral)    Calculate m/z:
FormulaC20H30O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Cassane and vouacapane diterpenoids [PR010409]
PubChem CID42608212
InChIKeyYIEVFZIFSUHCIY-BIHFIZMXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O4/c1-11-12(9-17(23)24)5-6-13-18(11)14(21)10-15-19(2,3)16(22)7-8-
20(13,15)4/h9,11,13,15-16,18,22H,5-8,10H2,1-4H3,(H,23,24)/b12-9-/t11-,13?,15-,16
-,18-,20+/m0/s1
SMILES[C@H]1(O)CC[C@]2(C)C3CC/C(=C/C(=O)O)/[C@H](C)[C@]3([H])C(=O)C[C@@]2([H])C1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
344.72Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.72Molar
Refractivity
91.85