precursor

Showing entry for Echinenone

Identification

PhytoHub ID
PHUB000357
Name
Echinenone
Synonyms
Not Available
CAS Number
Not Available
Average Mass
550.871
Monoisotopic Mass
550.417466359
Chemical Formula
C40H54O
IUPAC Name
echinenone
InChI Key
QXNWZXMBUKUYMD-QQGJMDNJSA-N
InChI Identifier
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
4.61e-04 g/l
LogS (ALOGPS)
-6.08
LogP (ALOGPS)
9.22
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
10
Polar Surface Area
17.07
Refractivity
192.3050000000001
Polarizability
71.97234946005729
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.751393805702507
pKa (strongest acidic)
19.890319822432105
FreewebChemaxon powered

Taxonomy

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
AlgaeAquatic foods PublicationsShow

Metabolism

No metabolism information available

Back