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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:15 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030023

Secondary Accession Numbers

HMDB30023

Metabolite Identification

Common Name

Angeolide

Description

Isohumulone A, also known as photoisohumulone, belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Isohumulone A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241214462D          

 28 32  0  0  0  0            999 V2000
   -2.2772   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0030023
     RDKit          3D
Angeolide
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.1985    1.9251    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.7082    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2116    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -0.1481   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.8548   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.2915    1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -2.1679    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -2.7717    2.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -2.3072    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -3.0058   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -2.3518   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.4782   -2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -2.1129   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -1.3051   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -0.2336   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.1844   -2.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.4717   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    2.0730   -3.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    1.9498   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    1.0011   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.3708    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.6440    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.5999    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.2829   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -0.8309   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.5859   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.2283    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.7957    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    2.9935    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    1.6028    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    1.3228    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.1406   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    2.2128    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -0.2627    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -0.1898   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.1827   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -3.9405    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.8086   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -1.7698   -3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -3.5175   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -3.0376   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.5181   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.4008    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    0.5431    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    3.1778    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    2.5000    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    4.6165    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    4.0419   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5205   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.4759   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.0448   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -0.9444    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -2.3443    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -1.4651    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.2594    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -1.0596    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 14  5  1  0
 20 15  1  0
 14  9  1  0
 24 19  1  0
 25 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv0541 02241214462D          

 28 32  0  0  0  0            999 V2000
   -2.2772   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030023

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-

> <INCHI_KEY>
DZMFTLLDUYBHLI-JAIQZWGSSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.899678593901825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3H-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.968577054000001

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.691457928585957

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
109.63289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030023
     RDKit          3D
Angeolide
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.1985    1.9251    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.7082    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2116    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -0.1481   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.8548   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.2915    1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -2.1679    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -2.7717    2.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -2.3072    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -3.0058   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -2.3518   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.4782   -2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -2.1129   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -1.3051   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -0.2336   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.1844   -2.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.4717   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    2.0730   -3.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    1.9498   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    1.0011   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.3708    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.6440    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.5999    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.2829   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -0.8309   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.5859   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.2283    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.7957    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    2.9935    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    1.6028    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    1.3228    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.1406   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    2.2128    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -0.2627    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -0.1898   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.1827   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -3.9405    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.8086   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -1.7698   -3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -3.5175   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -3.0376   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.5181   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.4008    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    0.5431    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    3.1778    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    2.5000    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    4.6165    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    4.0419   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5205   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.4759   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.0448   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -0.9444    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -2.3443    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -1.4651    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.2594    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -1.0596    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 14  5  1  0
 20 15  1  0
 14  9  1  0
 24 19  1  0
 25 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.251  -2.758   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713  -2.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.899  -1.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.080  -0.135   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.527   0.497   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.347   2.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.899   2.397   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.175   4.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.723   3.663   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.452   3.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.175   2.216   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.904   0.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.633   0.588   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -0.859   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.723  -2.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.171  -1.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.990  -0.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.437   0.497   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.703  -0.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.703  -1.673   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.437  -2.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.085   2.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.623   2.306   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.618   3.392   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.156   3.211   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.156  -4.025   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.613   3.030   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.181  -3.663   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4    7   11   13                                             
CONECT   13   12   14   17   22                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   21                                                  
CONECT   17   13   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20                                                       
CONECT   22    9   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    6                                                            
CONECT   28   15                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0030023
HETATM    1  C1  UNL     1       5.199   1.925   1.169  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.933   1.708   0.332  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.753   0.212   0.226  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.550  -0.148  -0.568  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.531  -0.855  -0.093  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.597  -1.291   1.251  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.518  -2.168   1.481  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.228  -2.772   2.562  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.258  -2.307   0.289  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.269  -3.006  -0.210  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.929  -2.352  -1.403  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.900  -2.478  -2.514  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.476  -2.113  -1.980  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.289  -1.305  -0.687  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.734  -0.234  -1.005  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.346   0.184  -2.340  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.063   1.472  -2.370  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.474   2.073  -3.396  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.086   1.950  -0.999  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.559   1.001  -0.212  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.800   1.371   1.199  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.308   2.644   1.738  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.187   3.600   0.751  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.294   3.283  -0.514  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.061  -0.831  -1.144  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.161  -0.586  -0.206  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.090  -1.228   1.150  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.365  -0.796   1.909  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.298   2.994   1.460  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.076   1.603   0.593  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.164   1.323   2.097  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.163   2.141  -0.662  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.067   2.213   0.762  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.749  -0.263   1.222  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.668  -0.190  -0.294  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.508   0.183  -1.589  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.630  -3.941   0.146  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.867  -2.809  -1.684  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.144  -1.770  -3.315  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.868  -3.518  -2.892  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.022  -3.038  -1.661  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.061  -1.518  -2.683  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.934   1.401   1.348  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.415   0.543   1.880  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.161   3.178   2.264  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.449   2.500   2.574  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.489   4.617   1.019  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.675   4.042  -1.202  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.511  -0.521  -2.176  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.469   0.476  -0.106  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.128  -1.045  -0.645  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.275  -0.944   1.794  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.234  -2.344   1.081  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.415  -1.465   2.793  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.323   0.259   2.186  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.244  -1.060   1.274  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5    5   36
CONECT    5    6   14
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   37
CONECT   11   12   25   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15
CONECT   15   16   20   25
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   24
CONECT   20   21
CONECT   21   22   43   44
CONECT   22   23   45   46
CONECT   23   24   24   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   27   50   51
CONECT   27   28   52   53
CONECT   28   54   55   56
END

HMDB0030023
     RDKit          3D
Angeolide
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.1985    1.9251    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.7082    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2116    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -0.1481   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.8548   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.2915    1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -2.1679    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -2.7717    2.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -2.3072    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -3.0058   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -2.3518   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -2.4782   -2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -2.1129   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -1.3051   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -0.2336   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.1844   -2.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.4717   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    2.0730   -3.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    1.9498   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    1.0011   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.3708    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.6440    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.5999    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.2829   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -0.8309   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.5859   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.2283    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.7957    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    2.9935    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    1.6028    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    1.3228    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.1406   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    2.2128    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -0.2627    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -0.1898   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.1827   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -3.9405    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.8086   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -1.7698   -3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -3.5175   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -3.0376   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.5181   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.4008    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    0.5431    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    3.1778    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    2.5000    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    4.6165    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    4.0419   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.5205   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.4759   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.0448   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -0.9444    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -2.3443    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -1.4651    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.2594    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -1.0596    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 14  5  1  0
 20 15  1  0
 14  9  1  0
 24 19  1  0
 25 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
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 13 41  1  0
 13 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isohumulone a2	HMDB
Photoisohumulone	HMDB

Chemical Formula

C₂₄H₂₈O₄

Average Molecular Weight

380.4767

Monoisotopic Molecular Weight

380.198759384

IUPAC Name

(2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3H-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione

Traditional Name

(2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione

CAS Registry Number

81957-73-5

SMILES

CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC

InChI Identifier

InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-

InChI Key

DZMFTLLDUYBHLI-JAIQZWGSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB30023)

Source

Endogenous

Endogenous (HMDB: HMDB30023)

Plant

Plant (HMDB: HMDB30023)

Exogenous

Food

Food (HMDB: HMDB30023)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB30023)

Role

Biological role

Membrane stabilizer (HMDB: HMDB30023)

Nutrient

Nutrient (HMDB: HMDB30023)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB30023)

Emulsifier (HMDB: HMDB30023)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 °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	0.0061 g/L	ALOGPS
logP	5.36	ALOGPS
logP	4.97	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.63 m³·mol⁻¹	ChemAxon
Polarizability	41.9 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	191.818	31661259
DarkChem	[M-H]-	184.768	31661259
DeepCCS	[M-2H]-	229.502	30932474
DeepCCS	[M+Na]+	204.651	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.4	32859911
AllCCS	[M+NH4]+	195.3	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Angeolide	CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC	4360.6	Standard polar	33892256
Angeolide	CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC	3178.0	Standard non polar	33892256
Angeolide	CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC	2857.8	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 - Angeolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9l-4119000000-3178869d6a3e60b2676f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angeolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angeolide 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 - Angeolide 10V, Positive-QTOF	splash10-001i-3019000000-b972b860c84ae01103be	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 20V, Positive-QTOF	splash10-001r-3019000000-c067950d5a91d08c265d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 40V, Positive-QTOF	splash10-014i-9000000000-6527b35c839528374ffd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 10V, Negative-QTOF	splash10-004i-1009000000-b9c12f97ffa108b263f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 20V, Negative-QTOF	splash10-002r-1029000000-c022ed9ee96728425a26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 40V, Negative-QTOF	splash10-007c-1091000000-4c0cc98561e0f17ad5f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 10V, Negative-QTOF	splash10-004i-0009000000-27af3493aa773bcf1b77	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 20V, Negative-QTOF	splash10-004i-0009000000-117486692fcb9ee0f06c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 40V, Negative-QTOF	splash10-03ka-0019000000-5fcca791c6b99a8335e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 10V, Positive-QTOF	splash10-001i-0009000000-d5f93f857fbaa85ade15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 20V, Positive-QTOF	splash10-001i-0009000000-a8c8f257ea8ac8ae982f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angeolide 40V, Positive-QTOF	splash10-014j-6094000000-8db261221ffdf900eef8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB001322

KNApSAcK ID

Not Available

Chemspider ID

84039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93090

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Angeolide (HMDB0030023)

MOL for HMDB0030023 (Angeolide)

3D MOL for HMDB0030023 (Angeolide)

3D SDF for HMDB0030023 (Angeolide)

3D-SDF for HMDB0030023 (Angeolide)

PDB for HMDB0030023 (Angeolide)

3D PDB for HMDB0030023 (Angeolide)

SMILES for HMDB0030023 (Angeolide)

INCHI for HMDB0030023 (Angeolide)

Structure for HMDB0030023 (Angeolide)

3D Structure for HMDB0030023 (Angeolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra