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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:47:23 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039362

Secondary Accession Numbers

HMDB39362

Metabolite Identification

Common Name

3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al

Description

3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Based on a literature review a small amount of articles have been published on 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al.

Structure

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

  Mrv0541 02241210202D          

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M  END

HMDB0039362
     RDKit          3D
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al
 85 88  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241210202D          

 35 38  0  0  0  0            999 V2000
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    2.4772    2.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -2.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -2.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  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
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  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
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039362

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+

> <INCHI_KEY>
AEUOCNAZOMRXEC-NTEUORMPSA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.7263

> <EXACT_MASS>
486.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
58.521733036421566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,9-dihydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.002126458666667

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.40840003979616

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.51556572956974

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8703466571802404

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
143.7415

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dihydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039362
     RDKit          3D
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al
 85 88  0  0  0  0  0  0  0  0999 V2000
    7.9759    1.9382   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544    0.6610   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565   -0.3057   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -1.6301    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -0.3141   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.0079    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -0.8434   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -0.5402    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -0.4658   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.7786   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.2221   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    1.6816    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    2.1467    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    1.0241    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    1.5341    2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.9418    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    1.3433   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    2.7638   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.8943   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    0.1000   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -0.4407    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    0.2289    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3594    0.4476    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590   -0.5366   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147   -1.8125    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -0.3103   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.5841   -2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    0.7794   -2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -0.3248    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -0.2936    2.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -1.2662    3.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.5569    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -1.3204    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.2190    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -0.8035    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    2.3151   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    2.6137   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    1.9494   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -2.4861   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122   -1.6693    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827   -1.6040    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283    0.1008   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -1.3162   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    0.3611   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    0.8942    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714   -1.7501   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    0.3610    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.4290    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    0.1998   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -2.6511   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.9352   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.7103   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    0.3419   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    1.7991    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.1896   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    2.2243   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    3.1283    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    2.5716    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    1.6797    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.9500    3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    1.7375    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    0.9659   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    2.9489   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    1.2807   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.5353    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.4766    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    1.2116    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1959    0.3958    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    1.4687    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713   -0.2929   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -2.4375   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -2.0280   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.3984   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -2.3463   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    1.8003   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745    0.6832   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    0.7359   -3.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.6040    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -2.1816   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -2.1999    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -2.2554    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -1.1945   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -0.2669    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.8667    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.8333    2.7102 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 11  1  0
 34 14  1  0
 29 16  1  0
 26 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  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       6.110   4.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.712   3.298   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.224   2.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.826   1.412   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.341   1.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.864  -0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.769  -1.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.864  -2.941   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.399  -2.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.933  -3.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.933  -4.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.267  -5.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.598  -4.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.932  -5.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.266  -4.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.266  -3.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.932  -2.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.598  -3.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.267  -2.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.267  -0.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.933  -0.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.399  -0.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.560   0.607   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.251   2.102   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.510   6.271   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.597   4.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.560  -3.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.922  -6.723   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.942  -6.723   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.624   5.183   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.598  -0.155   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.598  -1.695   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.597  -5.543   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.399  -5.543   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.624   6.723   0.000  0.00  0.00           C+0
CONECT    1    2   25   26   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22   27                                             
CONECT   10    9   11   19                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   28   29                                             
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   10   18   20   32                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    6    9   21   23                                             
CONECT   23   22                                                            
CONECT   24    5                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    9                                                            
CONECT   28   14                                                            
CONECT   29   14                                                            
CONECT   30    1   35                                                       
CONECT   31   32                                                            
CONECT   32   19   31                                                       
CONECT   33   15                                                            
CONECT   34   11                                                            
CONECT   35   30                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0039362
HETATM    1  C1  UNL     1       7.976   1.938  -0.433  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.254   0.661  -0.021  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.356  -0.306  -0.460  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.874  -1.630   0.105  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.298  -0.314  -1.959  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.997  -0.008   0.095  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.973  -0.843  -0.073  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.601  -0.540   0.488  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.570  -0.466  -0.603  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.461  -1.779  -1.367  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.321   0.222  -0.328  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.642   1.682   0.038  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.173   2.147   0.097  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.505   1.024   0.892  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.328   1.534   2.331  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.941   0.942   0.510  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.245   1.343  -0.886  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.330   2.764  -0.954  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.541   0.894  -1.429  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.349   0.100  -0.821  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.040  -0.441   0.496  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.034   0.229   1.459  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.359   0.448   0.793  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.659  -0.537  -0.308  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.615  -1.813   0.196  1.00  0.00           O  
HETATM   26  C23 UNL     1      -5.665  -0.310  -1.425  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.553  -1.584  -2.214  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.176   0.779  -2.319  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.635  -0.325   0.971  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.809  -0.294   2.478  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.584  -1.266   3.176  1.00  0.00           O  
HETATM   32  C28 UNL     1      -1.814  -1.557   0.687  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.525  -1.320   0.009  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.320  -0.219   0.638  1.00  0.00           C  
HETATM   35  C31 UNL     1       0.863  -0.804   1.919  1.00  0.00           C  
HETATM   36  H1  UNL     1       7.011   2.315  -0.105  1.00  0.00           H  
HETATM   37  H2  UNL     1       8.767   2.614  -0.026  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.090   1.949  -1.550  1.00  0.00           H  
HETATM   39  H4  UNL     1       7.490  -2.486  -0.485  1.00  0.00           H  
HETATM   40  H5  UNL     1       7.612  -1.669   1.165  1.00  0.00           H  
HETATM   41  H6  UNL     1       8.983  -1.604   0.007  1.00  0.00           H  
HETATM   42  H7  UNL     1       8.228   0.101  -2.427  1.00  0.00           H  
HETATM   43  H8  UNL     1       7.043  -1.316  -2.302  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.473   0.361  -2.287  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.786   0.894   0.655  1.00  0.00           H  
HETATM   46  H11 UNL     1       5.171  -1.750  -0.631  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.704   0.361   1.076  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.396  -1.429   1.135  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.087   0.200  -1.380  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.452  -2.651  -0.692  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.318  -1.935  -2.058  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.562  -1.710  -2.015  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.786   0.342  -1.324  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.041   1.799   1.037  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.193   2.190  -0.759  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.110   2.224  -0.936  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.076   3.128   0.570  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.775   2.572   2.306  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.729   1.680   2.574  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.793   0.950   3.096  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.440   1.737   1.158  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.508   0.966  -1.638  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.564   2.949  -1.887  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.803   1.281  -2.415  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.297  -1.535   0.468  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.158  -0.477   2.303  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.631   1.212   1.743  1.00  0.00           H  
HETATM   68  H33 UNL     1      -7.196   0.396   1.520  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.408   1.469   0.340  1.00  0.00           H  
HETATM   70  H35 UNL     1      -7.671  -0.293  -0.690  1.00  0.00           H  
HETATM   71  H36 UNL     1      -7.111  -2.437  -0.362  1.00  0.00           H  
HETATM   72  H37 UNL     1      -6.573  -2.028  -2.289  1.00  0.00           H  
HETATM   73  H38 UNL     1      -5.237  -1.398  -3.273  1.00  0.00           H  
HETATM   74  H39 UNL     1      -4.906  -2.346  -1.725  1.00  0.00           H  
HETATM   75  H40 UNL     1      -5.950   1.800  -1.929  1.00  0.00           H  
HETATM   76  H41 UNL     1      -7.275   0.683  -2.471  1.00  0.00           H  
HETATM   77  H42 UNL     1      -5.699   0.736  -3.332  1.00  0.00           H  
HETATM   78  H43 UNL     1      -3.144   0.604   2.992  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.442  -2.182  -0.016  1.00  0.00           H  
HETATM   80  H45 UNL     1      -1.680  -2.200   1.580  1.00  0.00           H  
HETATM   81  H46 UNL     1       0.093  -2.255   0.125  1.00  0.00           H  
HETATM   82  H47 UNL     1      -0.617  -1.195  -1.095  1.00  0.00           H  
HETATM   83  H48 UNL     1       1.701  -0.267   2.346  1.00  0.00           H  
HETATM   84  H49 UNL     1       1.153  -1.867   1.805  1.00  0.00           H  
HETATM   85  H50 UNL     1       0.075  -0.833   2.710  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    5    6
CONECT    4   39   40   41
CONECT    5   42   43   44
CONECT    6    7    7   45
CONECT    7    8   46
CONECT    8    9   47   48
CONECT    9   10   11   49
CONECT   10   50   51   52
CONECT   11   12   34   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   16   34
CONECT   15   58   59   60
CONECT   16   17   29   61
CONECT   17   18   19   62
CONECT   18   63
CONECT   19   20   20   64
CONECT   20   21   26
CONECT   21   22   29   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26   70
CONECT   25   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   75   76   77
CONECT   29   30   32
CONECT   30   31   31   78
CONECT   32   33   79   80
CONECT   33   34   81   82
CONECT   34   35
CONECT   35   83   84   85
END

HMDB0039362
     RDKit          3D
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al
 85 88  0  0  0  0  0  0  0  0999 V2000
    7.9759    1.9382   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544    0.6610   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565   -0.3057   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -1.6301    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -0.3141   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.0079    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -0.8434   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -0.5402    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -0.4658   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.7786   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.2221   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    1.6816    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    2.1467    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    1.0241    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    1.5341    2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.9418    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    1.3433   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    2.7638   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.8943   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    0.1000   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -0.4407    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    0.2289    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3594    0.4476    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590   -0.5366   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147   -1.8125    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -0.3103   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.5841   -2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    0.7794   -2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -0.3248    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -0.2936    2.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -1.2662    3.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.5569    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -1.3204    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.2190    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -0.8035    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    2.3151   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    2.6137   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    1.9494   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -2.4861   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122   -1.6693    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827   -1.6040    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283    0.1008   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -1.3162   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    0.3611   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    0.8942    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714   -1.7501   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    0.3610    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.4290    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    0.1998   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -2.6511   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.9352   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.7103   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    0.3419   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    1.7991    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.1896   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    2.2243   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    3.1283    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    2.5716    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    1.6797    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.9500    3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    1.7375    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    0.9659   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    2.9489   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    1.2807   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.5353    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.4766    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    1.2116    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1959    0.3958    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    1.4687    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713   -0.2929   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -2.4375   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -2.0280   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -1.3984   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -2.3463   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    1.8003   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745    0.6832   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    0.7359   -3.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.6040    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -2.1816   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -2.1999    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -2.2554    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -1.1945   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -0.2669    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.8667    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.8333    2.7102 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 11  1  0
 34 14  1  0
 29 16  1  0
 26 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
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 15 58  1  0
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 17 62  1  0
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 23 68  1  0
 23 69  1  0
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 25 71  1  0
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 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₄

Average Molecular Weight

486.7263

Monoisotopic Molecular Weight

486.370910088

IUPAC Name

5,9-dihydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

Traditional Name

5,9-dihydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

InChI Identifier

InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+

InChI Key

AEUOCNAZOMRXEC-NTEUORMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organic oxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039362)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0039362)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039362)

Source

Endogenous

Endogenous (HMDB: HMDB0039362)

Plant

Plant (HMDB: HMDB0039362)

Animal

Animal (HMDB: HMDB0039362)

Exogenous

Food

Food (HMDB: HMDB0039362)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0039362)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039362)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039362)

Lipid metabolism pathway (HMDB: HMDB0039362)

Cellular process

Cell signaling (HMDB: HMDB0039362)

Biochemical process

Lipid transport (HMDB: HMDB0039362)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039362)

Molecular messenger

Signaling molecule (HMDB: HMDB0039362)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039362)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.0012 g/L	ALOGPS
logP	5.89	ALOGPS
logP	5	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.74 m³·mol⁻¹	ChemAxon
Polarizability	58.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.646	31661259
DarkChem	[M-H]-	210.831	31661259
DeepCCS	[M-2H]-	254.069	30932474
DeepCCS	[M+Na]+	229.634	30932474
AllCCS	[M+H]+	222.3	32859911
AllCCS	[M+H-H2O]+	220.7	32859911
AllCCS	[M+NH4]+	223.7	32859911
AllCCS	[M+Na]+	224.1	32859911
AllCCS	[M-H]-	217.2	32859911
AllCCS	[M+Na-2H]-	220.2	32859911
AllCCS	[M+HCOO]-	223.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3127.4	Standard polar	33892256
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3327.9	Standard non polar	33892256
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3644.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,1TMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	3788.6	Semi standard non polar	33892256
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,1TMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	3778.0	Semi standard non polar	33892256
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,2TMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	3707.5	Semi standard non polar	33892256
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,1TBDMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4014.1	Semi standard non polar	33892256
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,1TBDMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	3995.8	Semi standard non polar	33892256
3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al,2TBDMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C(O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	4128.9	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 - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0211900000-a995b22ea34d77f4fbf8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2110039000-74d89ed583f453a2c130	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 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 - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 10V, Positive-QTOF	splash10-014r-0000900000-61e7dddfc1aeff51558c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 20V, Positive-QTOF	splash10-0fri-0105900000-4c5669f3002f0eb89b6d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 40V, Positive-QTOF	splash10-015i-5369500000-c67e7d26de3f87e60e2c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 10V, Negative-QTOF	splash10-000i-0000900000-45dcc539bb0a34bfeec4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 20V, Negative-QTOF	splash10-00kr-0000900000-946446d031dfe7dc4f2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 40V, Negative-QTOF	splash10-0f79-2000900000-28e07ce4b92bb0c36e18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 10V, Negative-QTOF	splash10-000i-0000900000-c71f3708f0e37ea3929a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 20V, Negative-QTOF	splash10-000i-0000900000-4e8fba26794f24c513fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 40V, Negative-QTOF	splash10-0w29-0001900000-60fb112d2e2dbf9518e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 10V, Positive-QTOF	splash10-0a4i-0604900000-096db6ec69e404ae362c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 20V, Positive-QTOF	splash10-0ce9-8906400000-3628a43a77ace8306d2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al 40V, Positive-QTOF	splash10-066s-5906000000-8e961e553062ea779d21	2021-09-25	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

FDB018919

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

14807340

PDB ID

Not Available

ChEBI ID

171983

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 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al (HMDB0039362)

MOL for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

3D MOL for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

3D SDF for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

3D-SDF for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

PDB for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

3D PDB for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

SMILES for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

INCHI for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

Structure for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

3D Structure for HMDB0039362 (3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra