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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:57 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041417

Secondary Accession Numbers

HMDB41417

Metabolite Identification

Common Name

12-Dehydroporson

Description

12-Dehydroporson belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. 12-Dehydroporson has been detected, but not quantified in, herbs and spices. This could make 12-dehydroporson a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 12-Dehydroporson.

Structure

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


  Mrv0541 05061312392D          

 28 30  0  0  0  0            999 V2000
    8.1802   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181    3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279    1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25 18  1  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
  4 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END

HMDB0041417
     RDKit          3D
12-Dehydroporson
 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.5248    4.5200   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    3.2887   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    2.9077    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    3.7431    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    3.3026    2.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    1.9931    2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.1528    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    1.6019    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    0.6515   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.3555   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9107   -2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -1.7451   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -2.9756   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.3654   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -2.2587   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -1.6200   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.2120   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.0629   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.7772    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.3718   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.7334   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -0.5352   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.8127    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.9124    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.8215    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.1490    3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.2116    4.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.5972    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    5.3667   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    4.6105   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    4.5434    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    4.7752    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    4.0169    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.1130    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.0527   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.3938   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.3391   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -2.3493   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.7526   -3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -0.3992    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -0.7522    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.8077    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -2.2543   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.5989   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -2.2621   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.4425   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    0.3260   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -0.2255   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -0.0092    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.7414    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.9209    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    2.1678    3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
  8  3  1  0
 17  9  1  0
 28  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv0541 05061312392D          

 28 30  0  0  0  0            999 V2000
    8.1802   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181    3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279    1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25 18  1  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
  4 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041417

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=C(CC(=O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-26-19-9-8-13-10-15(19)16-12-14(20(25)22(28-3)21(16)27-2)6-4-5-7-17(23)18(24)11-13/h8-10,12,25H,4-7,11H2,1-3H3

> <INCHI_KEY>
ACTVOSXZOZQENN-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.4224

> <EXACT_MASS>
384.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58102247886144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-8,9-dione

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.2952855376666665

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.697114679877405

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.153788301214712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.430754415822778

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
105.23629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-8,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041417
     RDKit          3D
12-Dehydroporson
 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.5248    4.5200   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    3.2887   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    2.9077    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    3.7431    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    3.3026    2.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    1.9931    2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.1528    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    1.6019    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    0.6515   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.3555   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9107   -2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -1.7451   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -2.9756   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.3654   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -2.2587   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -1.6200   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.2120   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.0629   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.7772    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.3718   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.7334   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -0.5352   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.8127    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.9124    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.8215    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.1490    3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.2116    4.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.5972    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    5.3667   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    4.6105   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    4.5434    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    4.7752    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    4.0169    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.1130    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.0527   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.3938   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.3391   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -2.3493   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.7526   -3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -0.3992    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -0.7522    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.8077    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -2.2543   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.5989   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -2.2621   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.4425   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    0.3260   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -0.2255   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -0.0092    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.7414    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.9209    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    2.1678    3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
  8  3  1  0
 17  9  1  0
 28  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 28 51  1  0
 28 52  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      15.270  -1.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.015   0.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.098   4.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.553   4.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.887   5.401   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.015   4.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.664  -1.429   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.199  -1.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.874   1.230   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.466   0.083   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.620   3.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.002  -0.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.492   5.037   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.410   1.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.282   2.378   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.677   2.742   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.804   1.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.072  -0.281   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.028   4.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.818   2.256   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.690   3.525   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.212   2.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.269   1.594   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.900   6.184   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.607  -0.403   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.480   0.866   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.225   3.404   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.972   6.051   0.000  0.00  0.00           C+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4    5   28                                                       
CONECT    5    4    6                                                       
CONECT    6    5   16                                                       
CONECT    7    8   12                                                       
CONECT    8    7   18                                                       
CONECT    9   12   14                                                       
CONECT   10   12   17                                                       
CONECT   11   13   15                                                       
CONECT   12    7    9   10                                                  
CONECT   13   11   19   28                                                  
CONECT   14    9   15   18                                                  
CONECT   15   11   14   20                                                  
CONECT   16    6   17   22                                                  
CONECT   17   10   16   23                                                  
CONECT   18    8   14   25                                                  
CONECT   19   13   21   24                                                  
CONECT   20   15   21   26                                                  
CONECT   21   19   20   27                                                  
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   19                                                            
CONECT   25    1   18                                                       
CONECT   26    2   20                                                       
CONECT   27    3   21                                                       
CONECT   28    4   13                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0041417
HETATM    1  C1  UNL     1      -2.525   4.520  -0.511  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.836   3.289  -0.678  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.992   2.908   0.328  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.533   3.743   1.357  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.440   3.303   2.278  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.931   1.993   2.245  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.372   1.153   1.294  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.507   1.602   0.278  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.652   0.652  -0.843  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.557   0.356  -1.509  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.798  -0.911  -2.035  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.302  -1.745  -2.219  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.125  -2.976  -2.795  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.588  -1.365  -1.796  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.595  -2.259  -2.079  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.753  -1.620  -2.621  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.742  -0.212  -1.011  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.915   0.063  -0.355  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.055  -0.777   0.794  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.235  -1.372  -2.167  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.850  -1.733  -0.784  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.435  -0.535  -0.001  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.768  -0.813   1.472  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.548  -0.912   2.368  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.729  -1.821   2.287  1.00  0.00           O  
HETATM   26  C21 UNL     1       2.345   0.149   3.451  1.00  0.00           C  
HETATM   27  O6  UNL     1       2.422  -0.212   4.623  1.00  0.00           O  
HETATM   28  C22 UNL     1       2.147   1.597   3.056  1.00  0.00           C  
HETATM   29  H1  UNL     1      -1.835   5.367  -0.585  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.250   4.610  -1.326  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.080   4.543   0.433  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.862   4.775   1.432  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.830   4.017   3.001  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.673   0.113   1.227  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.387   1.053  -1.407  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.008  -3.394  -2.777  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.445  -1.339  -1.823  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.263  -2.349  -3.258  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.503  -0.753  -3.243  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.898  -0.399   1.380  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.163  -0.752   1.430  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.283  -1.808   0.504  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.278  -2.254  -2.816  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.834  -0.599  -2.664  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.103  -2.262  -0.182  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.670  -2.443  -0.953  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.771   0.326  -0.034  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.357  -0.225  -0.509  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.408  -0.009   1.853  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.340  -1.741   1.574  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.045   1.921   2.517  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.127   2.168   3.995  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   28
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11   35
CONECT   11   12   12   20
CONECT   12   13   14
CONECT   13   36
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   37   38   39
CONECT   17   18
CONECT   18   19
CONECT   19   40   41   42
CONECT   20   21   43   44
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   24   49   50
CONECT   24   25   25   26
CONECT   26   27   27   28
CONECT   28   51   52
END

HMDB0041417
     RDKit          3D
12-Dehydroporson
 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.5248    4.5200   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    3.2887   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    2.9077    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    3.7431    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    3.3026    2.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    1.9931    2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.1528    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    1.6019    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    0.6515   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.3555   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9107   -2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -1.7451   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -2.9756   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.3654   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -2.2587   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -1.6200   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.2120   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.0629   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.7772    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.3718   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.7334   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -0.5352   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.8127    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.9124    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.8215    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.1490    3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.2116    4.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.5972    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    5.3667   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    4.6105   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    4.5434    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    4.7752    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    4.0169    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.1130    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.0527   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.3938   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.3391   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -2.3493   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.7526   -3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -0.3992    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -0.7522    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.8077    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -2.2543   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.5989   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -2.2621   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.4425   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    0.3260   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -0.2255   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -0.0092    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.7414    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.9209    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    2.1678    3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
  8  3  1  0
 17  9  1  0
 28  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 28 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₆

Average Molecular Weight

384.4224

Monoisotopic Molecular Weight

384.1572885

IUPAC Name

15-hydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-8,9-dione

Traditional Name

15-hydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-8,9-dione

CAS Registry Number

171438-25-8

SMILES

COC1=C2C=C(CC(=O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1

InChI Identifier

InChI=1S/C22H24O6/c1-26-19-9-8-13-10-15(19)16-12-14(20(25)22(28-3)21(16)27-2)6-4-5-7-17(23)18(24)11-13/h8-10,12,25H,4-7,11H2,1-3H3

InChI Key

ACTVOSXZOZQENN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Anisole
Alkyl aryl ether
Benzenoid
Cyclic ketone
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041417)

Cellular substructure

Membrane (HMDB: HMDB0041417)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041417)

Source

Exogenous

Food

Food (HMDB: HMDB0041417)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041417)

Not Available

Nutrient (HMDB: HMDB0041417)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 - 192 °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	0.013 g/L	ALOGPS
logP	3.44	ALOGPS
logP	4.3	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.15	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.24 m³·mol⁻¹	ChemAxon
Polarizability	39.58 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
DarkChem	[M+H]+	191.322	31661259
DarkChem	[M-H]-	192.788	31661259
DeepCCS	[M+H]+	195.717	30932474
DeepCCS	[M-H]-	193.359	30932474
DeepCCS	[M-2H]-	227.581	30932474
DeepCCS	[M+Na]+	202.822	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Dehydroporson	COC1=C2C=C(CC(=O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1	4622.4	Standard polar	33892256
12-Dehydroporson	COC1=C2C=C(CC(=O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1	3168.2	Standard non polar	33892256
12-Dehydroporson	COC1=C2C=C(CC(=O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1	3141.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Dehydroporson,1TMS,isomer #1	COC1=CC=C2C=C1C1=CC(=C(O[Si](C)(C)C)C(OC)=C1OC)CCCCC(=O)C(=O)C2	3347.3	Semi standard non polar	33892256
12-Dehydroporson,1TMS,isomer #2	COC1=CC=C2C=C(O[Si](C)(C)C)C(=O)CCCCC3=C(O)C(OC)=C(OC)C(=C3)C1=C2	3408.0	Semi standard non polar	33892256
12-Dehydroporson,1TMS,isomer #3	COC1=CC=C2C=C1C1=CC(=C(O)C(OC)=C1OC)CCCC=C(O[Si](C)(C)C)C(=O)C2	3412.9	Semi standard non polar	33892256
12-Dehydroporson,2TMS,isomer #1	COC1=CC=C2C=C1C1=CC(=C(O[Si](C)(C)C)C(OC)=C1OC)CCCC=C(O[Si](C)(C)C)C(=O)C2	3374.4	Semi standard non polar	33892256
12-Dehydroporson,2TMS,isomer #1	COC1=CC=C2C=C1C1=CC(=C(O[Si](C)(C)C)C(OC)=C1OC)CCCC=C(O[Si](C)(C)C)C(=O)C2	3130.3	Standard non polar	33892256
12-Dehydroporson,2TMS,isomer #2	COC1=CC=C2C=C(O[Si](C)(C)C)C(=O)CCCCC3=C(O[Si](C)(C)C)C(OC)=C(OC)C(=C3)C1=C2	3372.2	Semi standard non polar	33892256
12-Dehydroporson,2TMS,isomer #2	COC1=CC=C2C=C(O[Si](C)(C)C)C(=O)CCCCC3=C(O[Si](C)(C)C)C(OC)=C(OC)C(=C3)C1=C2	3126.1	Standard non polar	33892256
12-Dehydroporson,2TMS,isomer #3	COC1=CC=C2C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCCCC3=C(O)C(OC)=C(OC)C(=C3)C1=C2	3358.2	Semi standard non polar	33892256
12-Dehydroporson,2TMS,isomer #3	COC1=CC=C2C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCCCC3=C(O)C(OC)=C(OC)C(=C3)C1=C2	3115.5	Standard non polar	33892256
12-Dehydroporson,3TMS,isomer #1	COC1=CC=C2C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCCCC3=C(O[Si](C)(C)C)C(OC)=C(OC)C(=C3)C1=C2	3326.7	Semi standard non polar	33892256
12-Dehydroporson,3TMS,isomer #1	COC1=CC=C2C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CCCCC3=C(O[Si](C)(C)C)C(OC)=C(OC)C(=C3)C1=C2	3140.5	Standard non polar	33892256
12-Dehydroporson,1TBDMS,isomer #1	COC1=CC=C2C=C1C1=CC(=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1OC)CCCCC(=O)C(=O)C2	3558.4	Semi standard non polar	33892256
12-Dehydroporson,1TBDMS,isomer #2	COC1=CC=C2C=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCCC3=C(O)C(OC)=C(OC)C(=C3)C1=C2	3598.2	Semi standard non polar	33892256
12-Dehydroporson,1TBDMS,isomer #3	COC1=CC=C2C=C1C1=CC(=C(O)C(OC)=C1OC)CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)C2	3613.9	Semi standard non polar	33892256
12-Dehydroporson,2TBDMS,isomer #1	COC1=CC=C2C=C1C1=CC(=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1OC)CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)C2	3759.4	Semi standard non polar	33892256
12-Dehydroporson,2TBDMS,isomer #1	COC1=CC=C2C=C1C1=CC(=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1OC)CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)C2	3457.4	Standard non polar	33892256
12-Dehydroporson,2TBDMS,isomer #2	COC1=CC=C2C=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCCC3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C(=C3)C1=C2	3746.8	Semi standard non polar	33892256
12-Dehydroporson,2TBDMS,isomer #2	COC1=CC=C2C=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCCC3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C(=C3)C1=C2	3462.6	Standard non polar	33892256
12-Dehydroporson,2TBDMS,isomer #3	COC1=CC=C2C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCCCC3=C(O)C(OC)=C(OC)C(=C3)C1=C2	3766.9	Semi standard non polar	33892256
12-Dehydroporson,2TBDMS,isomer #3	COC1=CC=C2C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCCCC3=C(O)C(OC)=C(OC)C(=C3)C1=C2	3392.9	Standard non polar	33892256
12-Dehydroporson,3TBDMS,isomer #1	COC1=CC=C2C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCCCC3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C(=C3)C1=C2	3902.4	Semi standard non polar	33892256
12-Dehydroporson,3TBDMS,isomer #1	COC1=CC=C2C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CCCCC3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C(=C3)C1=C2	3556.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Dehydroporson GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ldl-0009000000-3fd7b0aa6f427a646229	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Dehydroporson GC-MS (1 TMS) - 70eV, Positive	splash10-006x-1004900000-efc290ee17187bb1847c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Dehydroporson 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 - 12-Dehydroporson 10V, Positive-QTOF	splash10-000i-0009000000-b41a36b744fa24a35b24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 20V, Positive-QTOF	splash10-000i-0009000000-49ffa4d9ac365d333e7d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 40V, Positive-QTOF	splash10-07j2-0059000000-fe29d05a6649490d7672	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 10V, Negative-QTOF	splash10-001i-0009000000-74c8eec97bd0dc547a65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 20V, Negative-QTOF	splash10-001i-0009000000-2664bca69a3e34e10bf6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 40V, Negative-QTOF	splash10-07vs-0069000000-b17abde2d5bcc6d97a48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 10V, Positive-QTOF	splash10-000i-0009000000-06265e50891d0d73dfd1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 20V, Positive-QTOF	splash10-000i-0009000000-6dd7029d11f441c74f10	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 40V, Positive-QTOF	splash10-0gj1-0059000000-0559705d19537e3a2b26	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 10V, Negative-QTOF	splash10-001i-0009000000-f575d0be93904a64a422	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 20V, Negative-QTOF	splash10-001r-0009000000-4c8fd17c8787c6c84650	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Dehydroporson 40V, Negative-QTOF	splash10-000i-0039000000-4d3ee2f1efd843f96ffd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB021362

KNApSAcK ID

C00054264

Chemspider ID

30777566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753136

PDB ID

Not Available

ChEBI ID

173283

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 12-Dehydroporson (HMDB0041417)

MOL for HMDB0041417 (12-Dehydroporson)

3D MOL for HMDB0041417 (12-Dehydroporson)

3D SDF for HMDB0041417 (12-Dehydroporson)

3D-SDF for HMDB0041417 (12-Dehydroporson)

PDB for HMDB0041417 (12-Dehydroporson)

3D PDB for HMDB0041417 (12-Dehydroporson)

SMILES for HMDB0041417 (12-Dehydroporson)

INCHI for HMDB0041417 (12-Dehydroporson)

Structure for HMDB0041417 (12-Dehydroporson)

3D Structure for HMDB0041417 (12-Dehydroporson)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra