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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:24 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030045

Secondary Accession Numbers

HMDB30045

Metabolite Identification

Common Name

Isohumulinone A

Description

Isohumulinone A belongs to the class of organic compounds known as linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] undecane carbon skeleton. Based on a literature review very few articles have been published on Isohumulinone A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061304592D          

 27 29  0  0  0  0            999 V2000
   -2.4535    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0030045
     RDKit          3D
Isohumulinone A
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.7877    1.4396   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    1.7850   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    3.1758   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.9452   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.2220    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.1110    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.4256    1.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -0.9489   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -2.2834    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -2.0818    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -2.8909    2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -2.2486    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -3.3192    0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -1.0118    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -0.8386    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -1.8236   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.4738    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.3613   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    1.6455   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.1804   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -0.1086    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    1.2169    1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.5998    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -0.5552    3.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -0.4584   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -0.4219   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.2880   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    0.7727   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712    2.3518   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    0.9096   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    3.1569    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487    3.6929   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.7934   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.4062   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    2.0645    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -0.4040    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -0.6989   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -2.3718    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -3.1201   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -3.8027    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    0.7699    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.2529   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.3903    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774    2.1255   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    2.3408    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    1.4171   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -1.2455   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    0.3808   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -0.1140   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.9226    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.9020    3.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.9660   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.6092   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -0.9900   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2853   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -1.0072    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -2.3389   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  1  0
 25  4  1  0
 23  6  1  0
 23 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END


  Mrv0541 05061304592D          

 27 29  0  0  0  0            999 V2000
   -2.4535    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030045

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)C1=C(O)C2(O)C3(O)CC(=C(C)C)C(C)(C)C3CC2(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-10(2)7-13(22)15-16(23)20(26)9-14-18(5,6)12(11(3)4)8-19(14,25)21(20,27)17(15)24/h10,14,24-27H,7-9H2,1-6H3

> <INCHI_KEY>
WDCHYVUCXSBTMH-UHFFFAOYSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.4593

> <EXACT_MASS>
378.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.395497010480796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,6-tetrahydroxy-9,9-dimethyl-4-(3-methylbutanoyl)-10-(propan-2-ylidene)tricyclo[6.3.0.0²,⁶]undec-3-en-5-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.5655032666666675

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.620870161845692

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.34277091909502033

> <JCHEM_PKA_STRONGEST_BASIC>
-3.614540847333318

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
101.22829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6-tetrahydroxy-9,9-dimethyl-4-(3-methylbutanoyl)-10-(propan-2-ylidene)tricyclo[6.3.0.0²,⁶]undec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030045
     RDKit          3D
Isohumulinone A
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.7877    1.4396   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    1.7850   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    3.1758   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.9452   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.2220    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.1110    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.4256    1.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -0.9489   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -2.2834    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -2.0818    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -2.8909    2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -2.2486    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -3.3192    0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -1.0118    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -0.8386    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -1.8236   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.4738    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.3613   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    1.6455   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.1804   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -0.1086    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    1.2169    1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.5998    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -0.5552    3.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -0.4584   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -0.4219   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.2880   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    0.7727   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712    2.3518   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    0.9096   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    3.1569    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487    3.6929   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.7934   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.4062   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    2.0645    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -0.4040    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -0.6989   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -2.3718    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -3.1201   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -3.8027    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    0.7699    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.2529   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.3903    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774    2.1255   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    2.3408    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    1.4171   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -1.2455   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    0.3808   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -0.1140   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.9226    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.9020    3.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.9660   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.6092   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -0.9900   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2853   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -1.0072    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -2.3389   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  1  0
 25  4  1  0
 23  6  1  0
 23 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

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      -4.580   2.603   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.756   5.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.122   3.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.947   0.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.368  -0.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.701  -1.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.092   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.076  -1.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.802   1.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.338   1.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.322  -0.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.862  -0.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.846   1.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.700   2.639   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.354  -1.754   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.561   2.639   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   18                                                            
CONECT    6   18                                                            
CONECT    7   10   13                                                       
CONECT    8   12   19                                                       
CONECT    9   14   20                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    4   12                                                  
CONECT   12    8   11   18                                                  
CONECT   13    7   15   22                                                  
CONECT   14    9   18   19                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15   20   23                                                  
CONECT   17   15   21   24                                                  
CONECT   18    5    6   12   14                                             
CONECT   19    8   14   21   25                                             
CONECT   20    9   16   21   26                                             
CONECT   21   17   19   20   27                                             
CONECT   22   13                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030045
HETATM    1  C1  UNL     1      -4.788   1.440  -1.434  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.635   1.785  -0.581  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.567   3.176  -0.006  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.665   0.945  -0.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.445   1.222   0.575  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.327  -0.111   1.173  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.427  -0.426   1.963  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.331  -0.949  -0.117  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.327  -2.283   0.529  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.127  -2.082   1.482  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.230  -2.891   2.583  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.141  -2.249   0.744  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.538  -3.319   0.169  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.908  -1.012   0.747  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.265  -0.839   0.170  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.842  -1.824  -0.381  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.944   0.474   0.236  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.310   0.361  -0.405  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.067   1.645  -0.383  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.264  -0.180  -1.800  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.173  -0.109   1.352  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.605   1.217   1.538  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.120  -0.600   1.810  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.187  -0.555   3.236  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.565  -0.458  -0.769  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.330  -0.422  -2.273  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.785  -1.288  -0.516  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.471   0.773  -0.834  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.371   2.352  -1.683  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.548   0.910  -2.358  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.355   3.157   1.080  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.549   3.693  -0.116  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.808   3.793  -0.489  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.639   1.406  -0.169  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.629   2.065   1.237  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.254  -0.404   2.920  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.437  -0.699  -0.684  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.199  -2.372   1.200  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.157  -3.120  -0.147  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.008  -3.803   2.331  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.097   0.770   1.292  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.407   1.253  -0.354  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.875  -0.390   0.221  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.977   2.125  -1.387  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.767   2.341   0.424  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.141   1.417  -0.254  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.566  -1.246  -1.851  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.947   0.381  -2.443  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.238  -0.114  -2.237  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.450   1.923   0.835  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.711  -0.902   3.518  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.138  -0.966  -2.818  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.184   0.609  -2.591  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.401  -0.990  -2.528  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.415  -1.285  -1.425  1.00  0.00           H  
HETATM   56  H29 UNL     1      -4.379  -1.007   0.347  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.453  -2.339  -0.384  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31   32   33
CONECT    4    5   25
CONECT    5    6   34   35
CONECT    6    7    8   23
CONECT    7   36
CONECT    8    9   25   37
CONECT    9   10   38   39
CONECT   10   11   12   23
CONECT   11   40
CONECT   12   13   13   14
CONECT   14   15   21   21
CONECT   15   16   16   17
CONECT   17   18   41   42
CONECT   18   19   20   43
CONECT   19   44   45   46
CONECT   20   47   48   49
CONECT   21   22   23
CONECT   22   50
CONECT   23   24
CONECT   24   51
CONECT   25   26   27
CONECT   26   52   53   54
CONECT   27   55   56   57
END

HMDB0030045
     RDKit          3D
Isohumulinone A
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.7877    1.4396   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    1.7850   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    3.1758   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.9452   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.2220    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.1110    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.4256    1.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -0.9489   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -2.2834    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -2.0818    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -2.8909    2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -2.2486    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -3.3192    0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -1.0118    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -0.8386    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -1.8236   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.4738    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.3613   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    1.6455   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.1804   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -0.1086    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    1.2169    1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.5998    1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -0.5552    3.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -0.4584   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -0.4219   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.2880   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    0.7727   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712    2.3518   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    0.9096   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    3.1569    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487    3.6929   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.7934   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.4062   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    2.0645    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -0.4040    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -0.6989   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -2.3718    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -3.1201   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -3.8027    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    0.7699    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.2529   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.3903    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774    2.1255   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    2.3408    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    1.4171   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -1.2455   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    0.3808   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -0.1140   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.9226    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.9020    3.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.9660   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.6092   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -0.9900   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2853   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -1.0072    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -2.3389   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  1  0
 25  4  1  0
 23  6  1  0
 23 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₆

Average Molecular Weight

378.4593

Monoisotopic Molecular Weight

378.204238692

IUPAC Name

1,2,3,6-tetrahydroxy-9,9-dimethyl-4-(3-methylbutanoyl)-10-(propan-2-ylidene)tricyclo[6.3.0.0²,⁶]undec-3-en-5-one

Traditional Name

1,2,3,6-tetrahydroxy-9,9-dimethyl-4-(3-methylbutanoyl)-10-(propan-2-ylidene)tricyclo[6.3.0.0²,⁶]undec-3-en-5-one

CAS Registry Number

83680-60-8

SMILES

CC(C)CC(=O)C1=C(O)C2(O)C3(O)CC(=C(C)C)C(C)(C)C3CC2(O)C1=O

InChI Identifier

InChI=1S/C21H30O6/c1-10(2)7-13(22)15-16(23)20(26)9-14-18(5,6)12(11(3)4)8-19(14,25)21(20,27)17(15)24/h10,14,24-27H,7-9H2,1-6H3

InChI Key

WDCHYVUCXSBTMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] Undecane carbon skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Linear triquinanes

Alternative Parents

Substituents

Linear triquinane sesquiterpenoid
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Ketone
Polyol
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 204 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.57	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.34	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.23 m³·mol⁻¹	ChemAxon
Polarizability	40.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.985	30932474
DeepCCS	[M-H]-	202.627	30932474
DeepCCS	[M-2H]-	236.838	30932474
DeepCCS	[M+Na]+	212.066	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.1	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	197.5	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	199.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isohumulinone A	CC(C)CC(=O)C1=C(O)C2(O)C3(O)CC(=C(C)C)C(C)(C)C3CC2(O)C1=O	4228.8	Standard polar	33892256
Isohumulinone A	CC(C)CC(=O)C1=C(O)C2(O)C3(O)CC(=C(C)C)C(C)(C)C3CC2(O)C1=O	2488.8	Standard non polar	33892256
Isohumulinone A	CC(C)CC(=O)C1=C(O)C2(O)C3(O)CC(=C(C)C)C(C)(C)C3CC2(O)C1=O	2448.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isohumulinone A,1TMS,isomer #1	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C32O)C1(C)C	2693.7	Semi standard non polar	33892256
Isohumulinone A,1TMS,isomer #2	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O)C32O[Si](C)(C)C)C1(C)C	2741.6	Semi standard non polar	33892256
Isohumulinone A,1TMS,isomer #3	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O)C32O)C1(C)C	2701.0	Semi standard non polar	33892256
Isohumulinone A,1TMS,isomer #4	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C32O)C1(C)C	2729.2	Semi standard non polar	33892256
Isohumulinone A,1TMS,isomer #5	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O)C32O)C1(C)C	2823.5	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #1	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C32O)C1(C)C	2662.6	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #10	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O)C32O)C1(C)C	2806.5	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #2	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C32O)C1(C)C	2701.5	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #3	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2704.7	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #4	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O)C1(C)C	2731.4	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #5	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O)C32O[Si](C)(C)C)C1(C)C	2713.9	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #6	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C32O[Si](C)(C)C)C1(C)C	2751.4	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #7	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O)C32O[Si](C)(C)C)C1(C)C	2797.4	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #8	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C32O)C1(C)C	2706.0	Semi standard non polar	33892256
Isohumulinone A,2TMS,isomer #9	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O)C32O)C1(C)C	2761.2	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #1	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C32O)C1(C)C	2677.8	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #10	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O)C32O)C1(C)C	2757.8	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #2	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2676.5	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #3	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O)C1(C)C	2703.7	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #4	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2717.4	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #5	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O)C1(C)C	2736.7	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #6	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2734.8	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #7	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C32O[Si](C)(C)C)C1(C)C	2725.0	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #8	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O)C32O[Si](C)(C)C)C1(C)C	2763.1	Semi standard non polar	33892256
Isohumulinone A,3TMS,isomer #9	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O)C32O[Si](C)(C)C)C1(C)C	2794.6	Semi standard non polar	33892256
Isohumulinone A,4TMS,isomer #1	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2716.8	Semi standard non polar	33892256
Isohumulinone A,4TMS,isomer #2	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O)C1(C)C	2706.0	Semi standard non polar	33892256
Isohumulinone A,4TMS,isomer #3	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2708.1	Semi standard non polar	33892256
Isohumulinone A,4TMS,isomer #4	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2738.0	Semi standard non polar	33892256
Isohumulinone A,4TMS,isomer #5	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O)C32O[Si](C)(C)C)C1(C)C	2773.1	Semi standard non polar	33892256
Isohumulinone A,5TMS,isomer #1	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2716.7	Semi standard non polar	33892256
Isohumulinone A,5TMS,isomer #1	CC(C)=C1CC2(O[Si](C)(C)C)C(CC3(O[Si](C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C32O[Si](C)(C)C)C1(C)C	2877.3	Standard non polar	33892256
Isohumulinone A,1TBDMS,isomer #1	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O)C1(C)C	2939.0	Semi standard non polar	33892256
Isohumulinone A,1TBDMS,isomer #2	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O)C32O[Si](C)(C)C(C)(C)C)C1(C)C	2957.6	Semi standard non polar	33892256
Isohumulinone A,1TBDMS,isomer #3	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O)C32O)C1(C)C	2925.1	Semi standard non polar	33892256
Isohumulinone A,1TBDMS,isomer #4	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C32O)C1(C)C	2950.9	Semi standard non polar	33892256
Isohumulinone A,1TBDMS,isomer #5	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C32O)C1(C)C	3048.1	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #1	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O)C1(C)C	3133.5	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #10	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C32O)C1(C)C	3242.9	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #2	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O)C1(C)C	3164.6	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #3	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3166.9	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #4	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O)C1(C)C	3195.1	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #5	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3159.9	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #6	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3181.6	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #7	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3235.2	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #8	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C32O)C1(C)C	3147.0	Semi standard non polar	33892256
Isohumulinone A,2TBDMS,isomer #9	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C32O)C1(C)C	3206.1	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #1	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O)C1(C)C	3374.3	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #10	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C32O)C1(C)C	3412.8	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #2	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3371.8	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #3	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O)C1(C)C	3373.4	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #4	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3415.1	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #5	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O)C1(C)C	3405.9	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #6	CC(C)=C1CC2(O)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3406.7	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #7	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3410.8	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #8	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3420.9	Semi standard non polar	33892256
Isohumulinone A,3TBDMS,isomer #9	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3444.7	Semi standard non polar	33892256
Isohumulinone A,4TBDMS,isomer #1	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)CC(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3592.8	Semi standard non polar	33892256
Isohumulinone A,4TBDMS,isomer #2	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O)C1(C)C	3555.1	Semi standard non polar	33892256
Isohumulinone A,4TBDMS,isomer #3	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3564.2	Semi standard non polar	33892256
Isohumulinone A,4TBDMS,isomer #4	CC(C)=C1CC2(O)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3597.8	Semi standard non polar	33892256
Isohumulinone A,4TBDMS,isomer #5	CC(C)=C1CC2(O[Si](C)(C)C(C)(C)C)C(CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=CC(C)C)O[Si](C)(C)C(C)(C)C)=C(O)C32O[Si](C)(C)C(C)(C)C)C1(C)C	3610.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isohumulinone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wt9-3976000000-330925c791f809188e9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isohumulinone A GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-5040139000-cd30bd17a93b1ced7ef8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isohumulinone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isohumulinone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 10V, Positive-QTOF	splash10-004i-0009000000-33ff3d64ecf8978b7ced	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 20V, Positive-QTOF	splash10-0ab9-5229000000-34e1315bef45adb4bee9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 40V, Positive-QTOF	splash10-0a4i-9413000000-80052ca829690e200989	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 10V, Negative-QTOF	splash10-004i-0019000000-468e3af14dd7b695d75c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 20V, Negative-QTOF	splash10-002f-5098000000-ace07d458b4b1ecea137	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 40V, Negative-QTOF	splash10-0006-9242000000-fccecc7083e405e3f340	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 10V, Negative-QTOF	splash10-004i-0009000000-bbbcad583a2e1916f10f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 20V, Negative-QTOF	splash10-004i-0093000000-faa410b35f8b48929042	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 40V, Negative-QTOF	splash10-01dl-8394000000-c7311ecceb12b6a1a985	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 10V, Positive-QTOF	splash10-002r-0009000000-33e9427925969b821ee6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 20V, Positive-QTOF	splash10-002r-2029000000-8a11bc16975649a42072	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohumulinone A 40V, Positive-QTOF	splash10-00kf-9302000000-b2aeae1ab636244588ce	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750950

PDB ID

Not Available

ChEBI ID

175858

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isohumulinone A (HMDB0030045)

MOL for HMDB0030045 (Isohumulinone A)

3D MOL for HMDB0030045 (Isohumulinone A)

3D SDF for HMDB0030045 (Isohumulinone A)

3D-SDF for HMDB0030045 (Isohumulinone A)

PDB for HMDB0030045 (Isohumulinone A)

3D PDB for HMDB0030045 (Isohumulinone A)

SMILES for HMDB0030045 (Isohumulinone A)

INCHI for HMDB0030045 (Isohumulinone A)

Structure for HMDB0030045 (Isohumulinone A)

3D Structure for HMDB0030045 (Isohumulinone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra