Structure database (LMSD)

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LM IDLMPR01070049
Common NameCryptocapsin
Systematic Name-
Synonyms-
Exact Mass
568.4280 (neutral)    Calculate m/z:
FormulaC40H56O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0047
PubChem CID14515709
InChIKeyITZNDVRDABSNRE-VUWSZMCHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-
17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26
,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,3
2-20+,33-21+/t35-,40-/m0/s1
SMILESC1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C([C@]2(C)C[C@@H
](O)CC2(C)C)=O)=C(C)CC1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings2Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
664.38Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP11.12Molar
Refractivity
183.71