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

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
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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

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