Hmdb loader

Showing metabocard for Amitenone (HMDB0029550)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:06 UTC
Update Date2022-03-07 02:52:12 UTC
HMDB IDHMDB0029550
Secondary Accession Numbers
  • HMDB29550
Metabolite Identification
Common NameAmitenone
DescriptionAmitenone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Amitenone.
Structure
Data?1582753434
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029550 (Amitenone)


  Mrv0541 05061304492D          

 61 62  0  0  0  0            999 V2000
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    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0029550 (Amitenone)

HMDB0029550
     RDKit          3D
Amitenone
133134  0  0  0  0  0  0  0  0999 V2000
   16.9946   -1.5309    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4974   -0.2621    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8256    0.8631    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6395   -0.1626   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3016   -1.3014   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236   -1.0231   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   -0.6445   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8132    0.5827   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8354   -1.4151   -2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5536   -1.0333   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337   -2.0752   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5920   -2.1495   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -1.5063    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -1.3887   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -0.7390   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -0.5748   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7618    0.2779    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.3894    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    1.5751    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    2.7017    0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4444   -0.6675   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.8128   -0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.7918    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -1.9323    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6852   -2.3746    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8917   -1.4477    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0026   -1.8063    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1441    0.5022    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055    1.4789    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6461    1.4935    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0153    0.7548   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0090   -2.1970   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2473   -1.6395   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5115   -0.1404   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908   -1.8490   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7267    1.2087   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7572    0.3728   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9609    1.2392   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4850   -0.0260   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004   -1.0551   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7404   -2.1225    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646   -3.0188   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079   -0.2154    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649    0.1495    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2313    0.5555   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -3.1111   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450   -2.1876    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6933   -0.5113   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0416    1.3347    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.2575    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5068   -0.8650    3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4453    0.5355    3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2428   -1.5637    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6244    1.4980    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59133  1  0
M  END
Download

3D SDF for HMDB0029550 (Amitenone)


  Mrv0541 05061304492D          

 61 62  0  0  0  0            999 V2000
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
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 31 29  1  0  0  0  0
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 34  1  1  0  0  0  0
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 35  3  1  0  0  0  0
 35  4  1  0  0  0  0
 35 18  2  0  0  0  0
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 36 19  1  0  0  0  0
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 37  6  1  0  0  0  0
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 37 22  2  0  0  0  0
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 39  8  1  0  0  0  0
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 39 26  2  0  0  0  0
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 61 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029550

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24,27-28,31-33H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+

> <INCHI_KEY>
LJHHBOPEDAEYGJ-JULFZRGUSA-N

> <FORMULA>
C53H72O8

> <MOLECULAR_WEIGHT>
837.134

> <EXACT_MASS>
836.52271928

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
98.02761916046666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-1,4-dien-1-yl}methyl)-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
9.492786296757595

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.500540929084154

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.432703747704191

> <JCHEM_PKA_STRONGEST_BASIC>
-4.339163305837919

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
262.1712

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-1,4-dien-1-yl}methyl)-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029550 (Amitenone)

HMDB0029550
     RDKit          3D
Amitenone
133134  0  0  0  0  0  0  0  0999 V2000
   16.9946   -1.5309    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4974   -0.2621    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8256    0.8631    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6395   -0.1626   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3016   -1.3014   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236   -1.0231   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   -0.6445   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8132    0.5827   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8354   -1.4151   -2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5536   -1.0333   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337   -2.0752   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351   -1.5070   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8137   -0.1953    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.1495   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -1.5063    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -1.3887   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -0.7390   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -0.5748   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0029550 (Amitenone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
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HETATM   49  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.803   1.379   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   41                                                            
CONECT   11   17   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   23                                                       
CONECT   14   22   24                                                       
CONECT   15   25   27                                                       
CONECT   16   26   28                                                       
CONECT   17   11   34                                                       
CONECT   18   12   35                                                       
CONECT   19   11   36                                                       
CONECT   20   12   37                                                       
CONECT   21   13   36                                                       
CONECT   22   14   37                                                       
CONECT   23   13   38                                                       
CONECT   24   14   39                                                       
CONECT   25   15   38                                                       
CONECT   26   16   39                                                       
CONECT   27   15   40                                                       
CONECT   28   16   41                                                       
CONECT   29   31   40                                                       
CONECT   30   32   41                                                       
CONECT   31   29   42                                                       
CONECT   32   30   43                                                       
CONECT   33   44   45                                                       
CONECT   34    1    2   17                                                  
CONECT   35    3    4   18                                                  
CONECT   36    5   19   21                                                  
CONECT   37    6   20   22                                                  
CONECT   38    7   23   25                                                  
CONECT   39    8   24   26                                                  
CONECT   40    9   27   29                                                  
CONECT   41   10   28   30                                                  
CONECT   42   31   46   47                                                  
CONECT   43   32   48   49                                                  
CONECT   44   33   50   51                                                  
CONECT   45   33   52   53                                                  
CONECT   46   42   50   54                                                  
CONECT   47   42   51   55                                                  
CONECT   48   43   52   56                                                  
CONECT   49   43   53   57                                                  
CONECT   50   44   46   58                                                  
CONECT   51   44   47   59                                                  
CONECT   52   45   48   60                                                  
CONECT   53   45   49   61                                                  
CONECT   54   46                                                            
CONECT   55   47                                                            
CONECT   56   48                                                            
CONECT   57   49                                                            
CONECT   58   50                                                            
CONECT   59   51                                                            
CONECT   60   52                                                            
CONECT   61   53                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END
Download

3D PDB for HMDB0029550 (Amitenone)

COMPND    HMDB0029550
HETATM    1  C1  UNL     1      16.995  -1.531   0.928  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.497  -0.262   0.351  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.826   0.863   1.262  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.640  -0.163  -0.963  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.302  -1.301  -1.842  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.224  -1.023  -2.820  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.929  -0.645  -2.209  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.813   0.583  -1.414  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.835  -1.415  -2.401  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.554  -1.033  -1.794  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.034  -2.075  -0.801  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.735  -1.507  -0.281  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.814  -0.195   0.414  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.592  -2.150  -0.430  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.337  -1.506   0.117  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.393  -1.389  -1.025  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.062  -0.739  -0.655  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.062  -0.575  -1.731  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.909  -0.359   0.579  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.762   0.278   1.199  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.508   0.389   0.480  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.996   1.575   0.105  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.738   2.702   0.439  1.00  0.00           O  
HETATM   24  C23 UNL     1       1.740   1.696  -0.602  1.00  0.00           C  
HETATM   25  O2  UNL     1       1.277   2.838  -0.953  1.00  0.00           O  
HETATM   26  C24 UNL     1       0.944   0.499  -0.946  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.304   0.629  -1.709  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.359   1.302  -0.915  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.318   1.558   0.370  1.00  0.00           C  
HETATM   30  O3  UNL     1      -0.194   1.178   1.123  1.00  0.00           O  
HETATM   31  C28 UNL     1      -2.426   2.247   1.075  1.00  0.00           C  
HETATM   32  O4  UNL     1      -2.297   2.452   2.313  1.00  0.00           O  
HETATM   33  C29 UNL     1      -3.618   2.672   0.371  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.723   3.382   1.023  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.405   2.702   2.118  1.00  0.00           C  
HETATM   36  C32 UNL     1      -6.703   2.327   2.110  1.00  0.00           C  
HETATM   37  C33 UNL     1      -7.455   2.649   0.871  1.00  0.00           C  
HETATM   38  C34 UNL     1      -7.345   1.726   3.292  1.00  0.00           C  
HETATM   39  C35 UNL     1      -7.786   0.322   3.027  1.00  0.00           C  
HETATM   40  C36 UNL     1      -8.704   0.098   1.913  1.00  0.00           C  
HETATM   41  C37 UNL     1      -9.971  -0.263   2.113  1.00  0.00           C  
HETATM   42  C38 UNL     1     -10.479  -0.444   3.472  1.00  0.00           C  
HETATM   43  C39 UNL     1     -10.884  -0.520   0.951  1.00  0.00           C  
HETATM   44  C40 UNL     1     -12.046   0.466   1.018  1.00  0.00           C  
HETATM   45  C41 UNL     1     -12.964   0.245  -0.130  1.00  0.00           C  
HETATM   46  C42 UNL     1     -14.248  -0.018  -0.045  1.00  0.00           C  
HETATM   47  C43 UNL     1     -14.899  -0.113   1.264  1.00  0.00           C  
HETATM   48  C44 UNL     1     -15.007  -0.198  -1.293  1.00  0.00           C  
HETATM   49  C45 UNL     1     -15.650  -1.520  -1.496  1.00  0.00           C  
HETATM   50  C46 UNL     1     -16.661  -1.930  -0.509  1.00  0.00           C  
HETATM   51  C47 UNL     1     -17.942  -2.148  -0.870  1.00  0.00           C  
HETATM   52  C48 UNL     1     -18.408  -1.991  -2.270  1.00  0.00           C  
HETATM   53  C49 UNL     1     -18.913  -2.553   0.168  1.00  0.00           C  
HETATM   54  C50 UNL     1      -3.669   2.415  -0.927  1.00  0.00           C  
HETATM   55  O5  UNL     1      -4.810   2.817  -1.618  1.00  0.00           O  
HETATM   56  C51 UNL     1      -2.594   1.746  -1.622  1.00  0.00           C  
HETATM   57  O6  UNL     1      -2.643   1.500  -2.863  1.00  0.00           O  
HETATM   58  C52 UNL     1       1.444  -0.667  -0.573  1.00  0.00           C  
HETATM   59  O7  UNL     1       0.706  -1.813  -0.887  1.00  0.00           O  
HETATM   60  C53 UNL     1       2.704  -0.792   0.133  1.00  0.00           C  
HETATM   61  O8  UNL     1       3.152  -1.932   0.475  1.00  0.00           O  
HETATM   62  H1  UNL     1      17.685  -2.375   0.697  1.00  0.00           H  
HETATM   63  H2  UNL     1      16.892  -1.448   2.027  1.00  0.00           H  
HETATM   64  H3  UNL     1      16.003  -1.806   0.498  1.00  0.00           H  
HETATM   65  H4  UNL     1      18.144   0.502   2.265  1.00  0.00           H  
HETATM   66  H5  UNL     1      16.905   1.479   1.437  1.00  0.00           H  
HETATM   67  H6  UNL     1      18.646   1.494   0.816  1.00  0.00           H  
HETATM   68  H7  UNL     1      18.015   0.755  -1.386  1.00  0.00           H  
HETATM   69  H8  UNL     1      17.009  -2.197  -1.220  1.00  0.00           H  
HETATM   70  H9  UNL     1      18.247  -1.639  -2.348  1.00  0.00           H  
HETATM   71  H10 UNL     1      16.511  -0.140  -3.469  1.00  0.00           H  
HETATM   72  H11 UNL     1      16.091  -1.849  -3.565  1.00  0.00           H  
HETATM   73  H12 UNL     1      15.727   1.209  -1.598  1.00  0.00           H  
HETATM   74  H13 UNL     1      14.757   0.373  -0.346  1.00  0.00           H  
HETATM   75  H14 UNL     1      13.961   1.239  -1.713  1.00  0.00           H  
HETATM   76  H15 UNL     1      13.989  -2.286  -3.009  1.00  0.00           H  
HETATM   77  H16 UNL     1      12.485  -0.026  -1.389  1.00  0.00           H  
HETATM   78  H17 UNL     1      11.800  -1.055  -2.644  1.00  0.00           H  
HETATM   79  H18 UNL     1      12.740  -2.122   0.027  1.00  0.00           H  
HETATM   80  H19 UNL     1      11.865  -3.019  -1.339  1.00  0.00           H  
HETATM   81  H20 UNL     1      10.408  -0.215   1.449  1.00  0.00           H  
HETATM   82  H21 UNL     1      11.865   0.150   0.529  1.00  0.00           H  
HETATM   83  H22 UNL     1      10.231   0.555  -0.154  1.00  0.00           H  
HETATM   84  H23 UNL     1       9.560  -3.111  -0.932  1.00  0.00           H  
HETATM   85  H24 UNL     1       7.945  -2.188   0.896  1.00  0.00           H  
HETATM   86  H25 UNL     1       8.635  -0.540   0.556  1.00  0.00           H  
HETATM   87  H26 UNL     1       7.798  -0.819  -1.883  1.00  0.00           H  
HETATM   88  H27 UNL     1       7.138  -2.414  -1.386  1.00  0.00           H  
HETATM   89  H28 UNL     1       4.519   0.372  -1.751  1.00  0.00           H  
HETATM   90  H29 UNL     1       5.693  -0.511  -2.702  1.00  0.00           H  
HETATM   91  H30 UNL     1       4.464  -1.489  -1.925  1.00  0.00           H  
HETATM   92  H31 UNL     1       6.806  -0.564   1.258  1.00  0.00           H  
HETATM   93  H32 UNL     1       5.042   1.335   1.574  1.00  0.00           H  
HETATM   94  H33 UNL     1       4.619  -0.258   2.198  1.00  0.00           H  
HETATM   95  H34 UNL     1       3.356   3.464   1.001  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.632  -0.395  -2.006  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.160   1.272  -2.615  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.245   0.581   1.926  1.00  0.00           H  
HETATM   99  H38 UNL     1      -5.488   3.658   0.238  1.00  0.00           H  
HETATM  100  H39 UNL     1      -4.357   4.421   1.345  1.00  0.00           H  
HETATM  101  H40 UNL     1      -4.885   2.442   3.059  1.00  0.00           H  
HETATM  102  H41 UNL     1      -8.554   2.475   1.063  1.00  0.00           H  
HETATM  103  H42 UNL     1      -7.420   3.742   0.631  1.00  0.00           H  
HETATM  104  H43 UNL     1      -7.144   2.004   0.060  1.00  0.00           H  
HETATM  105  H44 UNL     1      -8.188   2.360   3.674  1.00  0.00           H  
HETATM  106  H45 UNL     1      -6.609   1.723   4.135  1.00  0.00           H  
HETATM  107  H46 UNL     1      -8.142  -0.176   3.975  1.00  0.00           H  
HETATM  108  H47 UNL     1      -6.858  -0.300   2.784  1.00  0.00           H  
HETATM  109  H48 UNL     1      -8.422   0.185   0.862  1.00  0.00           H  
HETATM  110  H49 UNL     1      -9.895  -1.164   4.082  1.00  0.00           H  
HETATM  111  H50 UNL     1     -11.507  -0.865   3.437  1.00  0.00           H  
HETATM  112  H51 UNL     1     -10.445   0.536   3.999  1.00  0.00           H  
HETATM  113  H52 UNL     1     -10.359  -0.368  -0.008  1.00  0.00           H  
HETATM  114  H53 UNL     1     -11.243  -1.564   0.989  1.00  0.00           H  
HETATM  115  H54 UNL     1     -11.624   1.498   0.911  1.00  0.00           H  
HETATM  116  H55 UNL     1     -12.553   0.429   1.992  1.00  0.00           H  
HETATM  117  H56 UNL     1     -12.523   0.307  -1.140  1.00  0.00           H  
HETATM  118  H57 UNL     1     -14.735  -1.036   1.817  1.00  0.00           H  
HETATM  119  H58 UNL     1     -16.002   0.084   1.243  1.00  0.00           H  
HETATM  120  H59 UNL     1     -14.521   0.732   1.923  1.00  0.00           H  
HETATM  121  H60 UNL     1     -15.763   0.621  -1.374  1.00  0.00           H  
HETATM  122  H61 UNL     1     -14.350  -0.030  -2.202  1.00  0.00           H  
HETATM  123  H62 UNL     1     -14.836  -2.289  -1.460  1.00  0.00           H  
HETATM  124  H63 UNL     1     -16.026  -1.552  -2.541  1.00  0.00           H  
HETATM  125  H64 UNL     1     -16.423  -2.088   0.536  1.00  0.00           H  
HETATM  126  H65 UNL     1     -17.982  -1.093  -2.754  1.00  0.00           H  
HETATM  127  H66 UNL     1     -18.226  -2.921  -2.858  1.00  0.00           H  
HETATM  128  H67 UNL     1     -19.521  -1.818  -2.262  1.00  0.00           H  
HETATM  129  H68 UNL     1     -18.580  -2.152   1.145  1.00  0.00           H  
HETATM  130  H69 UNL     1     -19.931  -2.129  -0.038  1.00  0.00           H  
HETATM  131  H70 UNL     1     -18.968  -3.671   0.182  1.00  0.00           H  
HETATM  132  H71 UNL     1      -4.754   3.283  -2.523  1.00  0.00           H  
HETATM  133  H72 UNL     1       1.224  -2.649  -1.178  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4    4
CONECT    3   65   66   67
CONECT    4    5   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8    9    9
CONECT    8   73   74   75
CONECT    9   10   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   14   14
CONECT   13   81   82   83
CONECT   14   15   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   19   19
CONECT   18   89   90   91
CONECT   19   20   92
CONECT   20   21   93   94
CONECT   21   22   22   60
CONECT   22   23   24
CONECT   23   95
CONECT   24   25   25   26
CONECT   26   27   58   58
CONECT   27   28   96   97
CONECT   28   29   29   56
CONECT   29   30   31
CONECT   30   98
CONECT   31   32   32   33
CONECT   33   34   54   54
CONECT   34   35   99  100
CONECT   35   36   36  101
CONECT   36   37   38
CONECT   37  102  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41   41  109
CONECT   41   42   43
CONECT   42  110  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46   46  117
CONECT   46   47   48
CONECT   47  118  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51   51  125
CONECT   51   52   53
CONECT   52  126  127  128
CONECT   53  129  130  131
CONECT   54   55   56
CONECT   55  132
CONECT   56   57   57
CONECT   58   59   60
CONECT   59  133
CONECT   60   61   61
END
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SMILES for HMDB0029550 (Amitenone)

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O
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INCHI for HMDB0029550 (Amitenone)

InChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24,27-28,31-33H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2'-Methylenebis[3,6-dihydroxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)]-2,5-cyclohexadiene-1,4-dione, 9ciHMDB
Methylenebis(2,5-dihydroxy-4-all-trans-gerangeranyl-3,6-benzoquinone)HMDB
Methylenebis[2,5-dihydroxy-4-geranylgeranyl-3,6-benzoquinone]HMDB
Methylenediboviquinone-4,4HMDB
Chemical FormulaC53H72O8
Average Molecular Weight837.134
Monoisotopic Molecular Weight836.52271928
IUPAC Name2-({2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-1,4-dien-1-yl}methyl)-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione
Traditional Name2-({2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-1,4-dien-1-yl}methyl)-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione
CAS Registry Number21682-47-3
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O
InChI Identifier
InChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24,27-28,31-33H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+
InChI KeyLJHHBOPEDAEYGJ-JULFZRGUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Prenylbenzoquinone
  • Quinone
  • P-benzoquinone
  • Vinylogous acid
  • Cyclic ketone
  • Ketone
  • Enol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point187 - 188 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7.4e-14 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00024 g/LALOGPS
logP7.29ALOGPS
logP9.49ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)-6.4ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.2 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity262.17 m³·mol⁻¹ChemAxon
Polarizability98.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+291.54230932474
DeepCCS[M-H]-289.78730932474
DeepCCS[M-2H]-323.81930932474
DeepCCS[M+Na]+297.60430932474
AllCCS[M+H]+298.132859911
AllCCS[M+H-H2O]+297.232859911
AllCCS[M+NH4]+298.932859911
AllCCS[M+Na]+299.232859911
AllCCS[M-H]-253.232859911
AllCCS[M+Na-2H]-258.832859911
AllCCS[M+HCOO]-264.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.92 minutes32390414
Predicted by Siyang on May 30, 202229.7266 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6419.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid295.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid352.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid189.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1583.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1249.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)122.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2754.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1200.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1977.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid894.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid832.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate181.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA359.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmitenoneCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O7962.8Standard polar33892256
AmitenoneCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O4300.3Standard non polar33892256
AmitenoneCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O5446.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 10V, Positive-QTOFsplash10-000i-0220311390-d4608999df7c971623b82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 20V, Positive-QTOFsplash10-056r-0690443410-9744f4889f7f9012a5182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 40V, Positive-QTOFsplash10-001r-0290713200-fd085d61592d82910be92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 10V, Negative-QTOFsplash10-000i-0000200090-5108de6f80e23f3309bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 20V, Negative-QTOFsplash10-03dr-0002900150-96e739ab5be42ad0c1d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 40V, Negative-QTOFsplash10-00r6-0108910010-7b3574b07c2bf5074fb32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 10V, Negative-QTOFsplash10-000i-0000000090-21d01f2b013ee5a9e5282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 20V, Negative-QTOFsplash10-002r-0200220390-cd61cfb7cfe0ee672a242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 40V, Negative-QTOFsplash10-0fr6-0669200010-d3cf68146f9ca4df5e2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 10V, Positive-QTOFsplash10-00s9-3130001950-840fa2b89a4d36ec19ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 20V, Positive-QTOFsplash10-004j-2310001900-691f1ebaa8c1d8028a252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amitenone 40V, Positive-QTOFsplash10-0f6t-3522044940-6ff5147f97898b52f9832021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000697
KNApSAcK IDC00023648
Chemspider ID30776780
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12306042
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1810421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.