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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:46:47 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035758

Secondary Accession Numbers

HMDB35758

Metabolite Identification

Common Name

Momordicin I

Description

(1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes (1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol 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 02241209562D          

 34 37  0  0  0  0            999 V2000
    2.8955    2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4655    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0035758
     RDKit          3D
Momordicin I
 82 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241209562D          

 34 37  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035758

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3

> <INCHI_KEY>
QBXNBPFTVLJTMK-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.33869966061218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.399738288333333

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.32361870168723

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.51556573104218

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7449659246158226

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
138.55709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035758
     RDKit          3D
Momordicin I
 82 85  0  0  0  0  0  0  0  0999 V2000
    7.4899    0.9373    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -0.1795   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4067   -1.2222   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.2774   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.6878   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    1.8045   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    0.0218   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    0.9412   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    1.3973   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    0.6746    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.6684    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    0.6384    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4937    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.7200    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -0.3366    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    1.1027    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    1.5220    2.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    1.3377    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    0.4395    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -0.9358    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.7383   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.9125   -1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    0.1591   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   -0.3259   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    0.8487   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    2.3554   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532    0.5725    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.0842    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -2.5640    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -3.1959   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.5121   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.4224   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -0.4779    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -1.7747    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    0.7497    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    1.9055    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.9578    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.8155    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648   -1.7206   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911   -2.0450    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -1.1466   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    0.8706   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.6202   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -0.2292    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -0.9224   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    1.9235   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    1.9024   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.2445   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.6097   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    1.5925    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    1.6171    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.2229    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.6227    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.4033    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -1.8709    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -1.4377    3.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -2.6153    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -0.7968    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.7863    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    2.4887    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    2.3850    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -1.4368    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -2.3829   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -2.4311   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -0.5584   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -1.6213   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.9119   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -1.1974   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    2.8909    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    2.7096   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    2.6246   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954    0.6396    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3060    1.3450    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966   -0.4663    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -3.0920    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    0.4773   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.1508   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    0.5492   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -1.1861   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.0399   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.7275    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.6499    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 10  1  0
 33 13  1  0
 28 15  1  0
 25 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  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       5.405   4.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.055   3.579   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.034   2.036   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.736   4.369   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.391   3.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.069   4.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.391   1.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.297   0.612   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.391  -0.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.074  -0.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.087  -1.687   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.406  -0.928   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.406  -2.468   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.074  -3.237   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.741  -3.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.075  -2.468   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.075  -0.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.407  -0.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.742  -0.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.742  -2.468   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.074  -3.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.087   2.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.074   1.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.406   2.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.741   1.382   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.741  -0.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.075   0.612   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.075   2.152   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.074   4.274   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.727   3.532   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.698   1.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.398  -4.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.407  -3.237   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.417  -4.415   0.000  0.00  0.00           C+0
CONECT    1    2   30                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13   26                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    7   10   22   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   12   17   25   27                                             
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    1   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   16   20   32   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0035758
HETATM    1  C1  UNL     1       7.490   0.937   0.895  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.345  -0.179  -0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.407  -1.222  -0.088  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.336  -0.277  -0.919  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.204   0.688  -1.027  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.519   1.805  -0.300  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.916   0.022  -0.504  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.746   0.941  -0.582  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.462   1.397  -2.007  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.570   0.675   0.225  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.939   0.668   1.701  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.513   0.638   2.256  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.083  -0.494   1.400  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.234  -1.720   2.256  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.560  -0.337   1.330  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.009   1.103   1.378  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.086   1.522   2.708  1.00  0.00           O  
HETATM   18  C16 UNL     1      -3.358   1.338   0.811  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.131   0.439   0.284  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.705  -0.936   0.209  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.342  -1.738  -0.894  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.981  -0.913  -1.956  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.892   0.159  -1.474  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.203  -0.326  -1.293  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.462   0.849  -0.234  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.489   2.355  -0.436  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.453   0.572   0.902  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.191  -1.084   0.206  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.042  -2.564   0.273  1.00  0.00           C  
HETATM   30  O4  UNL     1      -1.506  -3.196  -0.621  1.00  0.00           O  
HETATM   31  C27 UNL     1      -1.619  -0.512  -1.059  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.158  -0.422  -1.123  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.674  -0.478   0.096  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.490  -1.775   0.056  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.361   0.750   1.589  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.729   1.905   0.420  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.611   0.958   1.569  1.00  0.00           H  
HETATM   38  H4  UNL     1       9.412  -0.815   0.104  1.00  0.00           H  
HETATM   39  H5  UNL     1       8.465  -1.721  -1.098  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.191  -2.045   0.621  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.327  -1.147  -1.600  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.087   0.871  -2.117  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.389   2.620  -0.868  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.207  -0.229   0.554  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.854  -0.922  -1.030  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.152   1.924  -0.151  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.382   1.902  -2.374  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.715   2.244  -1.964  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.225   0.610  -2.700  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.895   1.592   0.141  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.445   1.617   1.981  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.444  -0.223   2.045  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.126   1.623   2.025  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.496   0.403   3.333  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.327  -1.871   2.395  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.124  -1.438   3.295  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.307  -2.615   2.010  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.983  -0.797   2.276  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.369   1.786   0.748  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.294   2.489   2.749  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.695   2.385   0.863  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.012  -1.437   1.182  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.579  -2.383  -1.374  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.111  -2.431  -0.494  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.218  -0.558  -2.672  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.620  -1.621  -2.564  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.990   0.912  -2.309  1.00  0.00           H  
HETATM   68  H34 UNL     1      -7.217  -1.197  -0.836  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.645   2.891   0.524  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.571   2.710  -0.964  1.00  0.00           H  
HETATM   71  H37 UNL     1      -6.337   2.625  -1.094  1.00  0.00           H  
HETATM   72  H38 UNL     1      -7.495   0.640   0.557  1.00  0.00           H  
HETATM   73  H39 UNL     1      -6.306   1.345   1.684  1.00  0.00           H  
HETATM   74  H40 UNL     1      -6.297  -0.466   1.296  1.00  0.00           H  
HETATM   75  H41 UNL     1      -2.411  -3.092   1.121  1.00  0.00           H  
HETATM   76  H42 UNL     1      -2.126   0.477  -1.209  1.00  0.00           H  
HETATM   77  H43 UNL     1      -2.041  -1.151  -1.893  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.077   0.549  -1.659  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.196  -1.186  -1.883  1.00  0.00           H  
HETATM   80  H46 UNL     1       1.749  -2.040  -0.995  1.00  0.00           H  
HETATM   81  H47 UNL     1       2.397  -1.727   0.673  1.00  0.00           H  
HETATM   82  H48 UNL     1       0.914  -2.650   0.418  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    4
CONECT    3   38   39   40
CONECT    4    5   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8   44   45
CONECT    8    9   10   46
CONECT    9   47   48   49
CONECT   10   11   33   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   15   33
CONECT   14   55   56   57
CONECT   15   16   28   58
CONECT   16   17   18   59
CONECT   17   60
CONECT   18   19   19   61
CONECT   19   20   25
CONECT   20   21   28   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   27
CONECT   26   69   70   71
CONECT   27   72   73   74
CONECT   28   29   31
CONECT   29   30   30   75
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34
CONECT   34   80   81   82
END

HMDB0035758
     RDKit          3D
Momordicin I
 82 85  0  0  0  0  0  0  0  0999 V2000
    7.4899    0.9373    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -0.1795   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4067   -1.2222   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.2774   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.6878   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    1.8045   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    0.0218   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    0.9412   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    1.3973   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    0.6746    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.6684    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    0.6384    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4937    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.7200    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -0.3366    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    1.1027    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    1.5220    2.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    1.3377    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    0.4395    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -0.9358    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.7383   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.9125   -1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    0.1591   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   -0.3259   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    0.8487   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    2.3554   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532    0.5725    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.0842    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -2.5640    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -3.1959   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.5121   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.4224   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -0.4779    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -1.7747    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    0.7497    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    1.9055    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.9578    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.8155    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648   -1.7206   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911   -2.0450    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -1.1466   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    0.8706   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.6202   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -0.2292    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -0.9224   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    1.9235   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    1.9024   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.2445   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.6097   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    1.5925    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    1.6171    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.2229    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.6227    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.4033    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -1.8709    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -1.4377    3.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -2.6153    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -0.7968    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.7863    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    2.4887    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    2.3850    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -1.4368    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -2.3829   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -2.4311   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -0.5584   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -1.6213   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.9119   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -1.1974   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    2.8909    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    2.7096   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    2.6246   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954    0.6396    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3060    1.3450    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966   -0.4663    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -3.0920    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    0.4773   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.1508   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    0.5492   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -1.1861   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.0399   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.7275    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.6499    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 10  1  0
 33 13  1  0
 28 15  1  0
 25 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Momordicine I	HMDB
Momordicine I	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

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

CAS Registry Number

91590-76-0

SMILES

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

InChI Identifier

InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3

InChI Key

QBXNBPFTVLJTMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclohexanol
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035758)
Cell membrane (HMDB: HMDB0035758)

Biofluid or Excreta

Urine (HMDB: HMDB0035758)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035758)

Cellular substructure

Extracellular (HMDB: HMDB0035758)
Membrane (HMDB: HMDB0035758)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035758)

Source

Endogenous

Endogenous (HMDB: HMDB0035758)

Plant

Plant (HMDB: HMDB0035758)
Cucurbitaceae (HMDB: HMDB0035758)

Animal

Animal (HMDB: HMDB0035758)

Exogenous

Food

Food (HMDB: HMDB0035758)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035758)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035758)

Cellular process

Cell signaling (HMDB: HMDB0035758)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035758)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035758)

Nutrient

Nutrient (HMDB: HMDB0035758)

Molecular messenger

Signaling molecule (HMDB: HMDB0035758)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035758)

Emulsifier (HMDB: HMDB0035758)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 - 128 °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	0.0074 g/L	ALOGPS
logP	4.41	ALOGPS
logP	4.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.56 m³·mol⁻¹	ChemAxon
Polarizability	56.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	205.051	31661259
DarkChem	[M-H]-	203.774	31661259
DeepCCS	[M-2H]-	252.567	30932474
DeepCCS	[M+Na]+	227.807	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	216.6	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.2	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicin I	CC(CC(O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3099.6	Standard polar	33892256
Momordicin I	CC(CC(O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3434.6	Standard non polar	33892256
Momordicin I	CC(CC(O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3785.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordicin I,1TMS,isomer #1	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)O[Si](C)(C)C	3834.3	Semi standard non polar	33892256
Momordicin I,1TMS,isomer #2	CC(C)=CC(O)CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	3869.4	Semi standard non polar	33892256
Momordicin I,1TMS,isomer #3	CC(C)=CC(O)CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	3846.0	Semi standard non polar	33892256
Momordicin I,2TMS,isomer #1	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)O[Si](C)(C)C	3818.3	Semi standard non polar	33892256
Momordicin I,2TMS,isomer #2	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)O[Si](C)(C)C	3827.2	Semi standard non polar	33892256
Momordicin I,2TMS,isomer #3	CC(C)=CC(O)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	3804.4	Semi standard non polar	33892256
Momordicin I,3TMS,isomer #1	CC(C)=CC(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)O[Si](C)(C)C	3695.3	Semi standard non polar	33892256
Momordicin I,1TBDMS,isomer #1	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)O[Si](C)(C)C(C)(C)C	4068.0	Semi standard non polar	33892256
Momordicin I,1TBDMS,isomer #2	CC(C)=CC(O)CC(C)C1CCC2(C)C3C(O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4092.7	Semi standard non polar	33892256
Momordicin I,1TBDMS,isomer #3	CC(C)=CC(O)CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	4058.6	Semi standard non polar	33892256
Momordicin I,2TBDMS,isomer #1	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)O[Si](C)(C)C(C)(C)C	4258.5	Semi standard non polar	33892256
Momordicin I,2TBDMS,isomer #2	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C)O[Si](C)(C)C(C)(C)C	4254.6	Semi standard non polar	33892256
Momordicin I,2TBDMS,isomer #3	CC(C)=CC(O)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	4235.6	Semi standard non polar	33892256
Momordicin I,3TBDMS,isomer #1	CC(C)=CC(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)O[Si](C)(C)C(C)(C)C	4319.6	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 - Momordicin I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-2223900000-130c6347cd0c9a172718	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin I GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2201029000-4ed1108425e6de86bb33	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin I 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 - Momordicin I 10V, Positive-QTOF	splash10-0a4r-0001900000-995c7c8f2d2859317e64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 20V, Positive-QTOF	splash10-052r-2115900000-f9d5d5443913ad66ece7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 40V, Positive-QTOF	splash10-066r-4249200000-04dc1d656333ddab8581	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 10V, Negative-QTOF	splash10-00di-0000900000-7bedd00ddfd6d2bc04b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 20V, Negative-QTOF	splash10-0uk9-1001900000-a5061368d39344082921	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 40V, Negative-QTOF	splash10-0a4i-8008900000-52542a4c6157cf0e5b19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 10V, Positive-QTOF	splash10-00dj-7207900000-b1a558bad36c1a2aa753	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 20V, Positive-QTOF	splash10-0a4i-9607300000-6fa4c755542ea2ab59af	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 40V, Positive-QTOF	splash10-0a4r-7709000000-b747625f7faf09679732	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 20V, Negative-QTOF	splash10-00di-1001900000-24a010a4160360c0f6ae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin I 40V, Negative-QTOF	splash10-0uki-2101900000-544e6aea1c2140286b22	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

FDB019648

KNApSAcK ID

Not Available

Chemspider ID

99340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

110677

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

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 Momordicin I (HMDB0035758)

MOL for HMDB0035758 (Momordicin I)

3D MOL for HMDB0035758 (Momordicin I)

3D SDF for HMDB0035758 (Momordicin I)

3D-SDF for HMDB0035758 (Momordicin I)

PDB for HMDB0035758 (Momordicin I)

3D PDB for HMDB0035758 (Momordicin I)

SMILES for HMDB0035758 (Momordicin I)

INCHI for HMDB0035758 (Momordicin I)

Structure for HMDB0035758 (Momordicin I)

3D Structure for HMDB0035758 (Momordicin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra