Structure database (LMSD)

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LM IDLMPR0104330002
Common Namephorbol 13-acetate 12-myristate
Systematic Name-
Synonyms12-O-Tetradecanoylphorbol 13-acetate; 12-Tetradecanoylphorbol 13-acetate; PMA;
Phorbol 12-myristate 13-acetate; phorbol 12-tetradecanoate 13-acetate; phorbol-
12-myristate-13-acetate; tetradecanoylphorbol acetate
Exact Mass
616.3975 (neutral)    Calculate m/z:
FormulaC36H56O8
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Tigliane and ingenane diterpenoids [PR010433]
PubChem CID27924
KEGG IDC05151
CHEBI ID37537
CAYMAN ID10008014
InChIKeyPHEDXBVPIONUQT-RGYGYFBISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(
30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20
,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1
/s1
SMILESC1=C(CO)C[C@]2(O)C(C(C)=C[C@@]2([H])[C@@]2(O)[C@@H]([C@@H](OC(CCCCCCCCCCCCC)=O)[
C@@]3(OC(C)=O)C(C)(C)[C@@]3([H])[C@@]21[H])C)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings4Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
639.04Topological Polar
Surface Area
130.36Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP7.18Molar
Refractivity
169.86