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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:01:15 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035966

Secondary Accession Numbers

HMDB35966

Metabolite Identification

Common Name

Momordicin II

Description

Momordicin II belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Momordicin II 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 02241208182D          

 45 49  0  0  0  0            999 V2000
    2.3080    2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    1.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0010    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3107   -1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -0.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 35  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
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 12 13  1  0  0  0  0
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 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
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0035966
     RDKit          3D
Momordicin II
103107  0  0  0  0  0  0  0  0999 V2000
   -3.5757    0.6181    3.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -0.7946    3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7205   -0.1434    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    0.0957    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.0887   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -2.1810    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 45103  1  0
M  END


  Mrv0541 02241208182D          

 45 49  0  0  0  0            999 V2000
    2.3080    2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    1.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5507    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7714    1.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3199   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -0.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 35  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
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035966

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(OC1OC(CO)C(O)C(O)C1O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3

> <INCHI_KEY>
WCYLDCDQWJYEPO-UHFFFAOYSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
71.65891296993016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,9-dihydroxy-6,6,11,15-tetramethyl-14-(6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.6289026426666657

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18155356310766

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207965082604344

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8703028836249892

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
170.97039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dihydroxy-6,6,11,15-tetramethyl-14-(6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035966
     RDKit          3D
Momordicin II
103107  0  0  0  0  0  0  0  0999 V2000
   -3.5757    0.6181    3.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -0.7946    3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -1.8476    4.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -1.1231    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -0.1434    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    0.0957    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.0887   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -2.1810    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -0.7602   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -2.0538   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -1.9105   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -0.4159   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    0.2511   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -0.1407   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.3593   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -1.6777   -2.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -0.9579   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.3360    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -0.1083    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    0.7617    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    1.6049    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8472    0.0911    2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0475    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    0.7424   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -1.2484    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8476    1.9385   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1172   -0.4447    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.0595   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.4245   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -0.6603   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.1663   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409   -0.3862   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7543    0.4848   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3291    1.0173    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968   -0.1025    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    1.6145   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589    2.7427   -0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0932    2.1775   -3.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.6021   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.4296   -2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1149   -3.0405    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4124   -2.6567    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -0.1837   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -2.9591   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -2.1740   -2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2160   -2.6416   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -1.1570   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -1.0755    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.1448    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    1.4772    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    2.0154    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    2.4847    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    1.6376    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    0.1813    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3491    0.1277   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    0.9579   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4940    1.6613   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4562    1.0806    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5924   -0.0896   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1542    1.7083    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370    1.5127    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6119   -0.4199    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098    1.9083   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    3.0017   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124    0.3142   -3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579    2.9146   -3.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    1.4203   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -1.3116   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  5 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 32  9  1  0
 44 35  1  0
 32 12  1  0
 27 14  1  0
 24 18  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 28 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 33 90  1  0
 33 91  1  0
 33 92  1  0
 35 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 45103  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.308   4.324   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.958   3.579   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.937   2.037   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.639   4.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.294   3.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.028   4.416   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.294   1.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.200   0.612   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.294  -0.633   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.172  -0.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.010  -1.687   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.504  -0.928   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.504  -2.468   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.172  -3.238   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.839  -3.238   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.173  -2.468   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.173  -0.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.505  -0.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.840  -0.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.840  -2.468   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.172  -3.238   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.010   2.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.172   1.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.504   2.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.839   1.382   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.839  -0.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.173   0.612   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.173   2.152   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.978   4.275   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.630   3.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.602   1.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.496  -4.416   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.505  -3.238   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.515  -4.416   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.026   0.948   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.628  -0.538   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.714  -1.626   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.197  -1.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.595   0.250   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.509   1.336   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.139  -0.935   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.313  -3.112   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.286  -2.322   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.084   0.648   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.172  -0.443   0.000  0.00  0.00           O+0
CONECT    1    2   30                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   35                                                       
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                                                            
CONECT   35    3   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39                                                       
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44   39   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0035966
HETATM    1  C1  UNL     1      -3.576   0.618   3.768  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.747  -0.795   3.334  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.847  -1.848   4.381  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.812  -1.123   2.044  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.720  -0.143   0.951  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.352   0.096   0.373  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.678  -1.089  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.433  -2.181   0.734  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.550  -0.760  -1.156  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.026  -2.054  -1.768  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.460  -1.910  -1.800  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.763  -0.416  -1.589  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.415   0.251  -2.899  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.142  -0.141  -1.161  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.063  -1.359  -1.389  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.050  -1.678  -2.747  1.00  0.00           O  
HETATM   17  C16 UNL     1       5.485  -0.958  -1.113  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.711  -0.336   0.046  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.572  -0.108   0.923  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.882   0.762   2.116  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.110   1.605   1.967  1.00  0.00           C  
HETATM   22  C21 UNL     1       7.324   0.859   1.527  1.00  0.00           C  
HETATM   23  O2  UNL     1       7.847   0.091   2.569  1.00  0.00           O  
HETATM   24  C22 UNL     1       7.122   0.048   0.298  1.00  0.00           C  
HETATM   25  C23 UNL     1       7.621   0.742  -0.964  1.00  0.00           C  
HETATM   26  C24 UNL     1       7.920  -1.248   0.461  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.387   0.501   0.149  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.848   1.939  -0.003  1.00  0.00           C  
HETATM   29  O3  UNL     1       3.340   2.865   0.562  1.00  0.00           O  
HETATM   30  C27 UNL     1       2.244   0.532   1.114  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.117  -0.445   0.736  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.649  -0.059  -0.607  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.387   1.424  -0.645  1.00  0.00           C  
HETATM   34  O4  UNL     1      -4.468  -0.660  -0.118  1.00  0.00           O  
HETATM   35  C31 UNL     1      -5.474   0.166  -0.532  1.00  0.00           C  
HETATM   36  O5  UNL     1      -6.741  -0.386  -0.413  1.00  0.00           O  
HETATM   37  C32 UNL     1      -7.754   0.485  -0.707  1.00  0.00           C  
HETATM   38  C33 UNL     1      -8.329   1.017   0.599  1.00  0.00           C  
HETATM   39  O6  UNL     1      -8.797  -0.102   1.297  1.00  0.00           O  
HETATM   40  C34 UNL     1      -7.391   1.614  -1.608  1.00  0.00           C  
HETATM   41  O7  UNL     1      -6.959   2.743  -0.949  1.00  0.00           O  
HETATM   42  C35 UNL     1      -6.397   1.139  -2.648  1.00  0.00           C  
HETATM   43  O8  UNL     1      -6.093   2.178  -3.502  1.00  0.00           O  
HETATM   44  C36 UNL     1      -5.169   0.602  -1.949  1.00  0.00           C  
HETATM   45  O9  UNL     1      -4.570  -0.430  -2.671  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.102   1.258   3.027  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.590   1.066   3.987  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.027   0.605   4.748  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.283  -1.478   5.317  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.382  -2.754   4.028  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.789  -2.158   4.599  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.946  -2.170   1.797  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.115   0.861   1.250  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.734   0.588   1.177  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.533   0.909  -0.403  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.463  -1.508  -0.964  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.115  -3.041   0.602  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.576  -1.875   1.815  1.00  0.00           H  
HETATM   59  H14 UNL     1      -0.412  -2.657   0.654  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.983  -0.184  -1.997  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.378  -2.959  -1.251  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.413  -2.174  -2.817  1.00  0.00           H  
HETATM   63  H18 UNL     1       1.812  -2.241  -2.818  1.00  0.00           H  
HETATM   64  H19 UNL     1       1.869  -2.535  -1.000  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.318   0.838  -3.247  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.512   0.854  -2.889  1.00  0.00           H  
HETATM   67  H22 UNL     1       1.277  -0.500  -3.729  1.00  0.00           H  
HETATM   68  H23 UNL     1       3.582   0.574  -1.934  1.00  0.00           H  
HETATM   69  H24 UNL     1       3.845  -2.182  -0.724  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.216  -2.642  -2.897  1.00  0.00           H  
HETATM   71  H26 UNL     1       6.295  -1.157  -1.809  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.188  -1.075   1.320  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.005   0.145   3.034  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.039   1.477   2.305  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.332   2.015   2.992  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.971   2.485   1.319  1.00  0.00           H  
HETATM   77  H32 UNL     1       8.106   1.638   1.283  1.00  0.00           H  
HETATM   78  H33 UNL     1       8.848   0.181   2.624  1.00  0.00           H  
HETATM   79  H34 UNL     1       8.349   0.128  -1.519  1.00  0.00           H  
HETATM   80  H35 UNL     1       6.791   0.958  -1.674  1.00  0.00           H  
HETATM   81  H36 UNL     1       8.130   1.704  -0.727  1.00  0.00           H  
HETATM   82  H37 UNL     1       8.970  -0.955   0.659  1.00  0.00           H  
HETATM   83  H38 UNL     1       7.513  -1.827   1.317  1.00  0.00           H  
HETATM   84  H39 UNL     1       7.860  -1.874  -0.455  1.00  0.00           H  
HETATM   85  H40 UNL     1       4.685   2.089  -0.670  1.00  0.00           H  
HETATM   86  H41 UNL     1       1.860   1.558   1.289  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.524   0.170   2.152  1.00  0.00           H  
HETATM   88  H43 UNL     1       0.352  -0.318   1.490  1.00  0.00           H  
HETATM   89  H44 UNL     1       1.630  -1.435   0.777  1.00  0.00           H  
HETATM   90  H45 UNL     1      -0.494   1.661  -1.320  1.00  0.00           H  
HETATM   91  H46 UNL     1       1.214   1.988  -1.126  1.00  0.00           H  
HETATM   92  H47 UNL     1       0.097   1.860   0.333  1.00  0.00           H  
HETATM   93  H48 UNL     1      -5.456   1.081   0.098  1.00  0.00           H  
HETATM   94  H49 UNL     1      -8.592  -0.090  -1.195  1.00  0.00           H  
HETATM   95  H50 UNL     1      -9.154   1.708   0.343  1.00  0.00           H  
HETATM   96  H51 UNL     1      -7.537   1.513   1.183  1.00  0.00           H  
HETATM   97  H52 UNL     1      -9.612  -0.420   0.828  1.00  0.00           H  
HETATM   98  H53 UNL     1      -8.310   1.908  -2.180  1.00  0.00           H  
HETATM   99  H54 UNL     1      -6.071   3.002  -1.302  1.00  0.00           H  
HETATM  100  H55 UNL     1      -6.812   0.314  -3.260  1.00  0.00           H  
HETATM  101  H56 UNL     1      -6.758   2.915  -3.471  1.00  0.00           H  
HETATM  102  H57 UNL     1      -4.413   1.420  -1.876  1.00  0.00           H  
HETATM  103  H58 UNL     1      -4.719  -1.312  -2.238  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4    4
CONECT    3   49   50   51
CONECT    4    5   52
CONECT    5    6   34   53
CONECT    6    7   54   55
CONECT    7    8    9   56
CONECT    8   57   58   59
CONECT    9   10   32   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   14   32
CONECT   13   65   66   67
CONECT   14   15   27   68
CONECT   15   16   17   69
CONECT   16   70
CONECT   17   18   18   71
CONECT   18   19   24
CONECT   19   20   27   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   24   77
CONECT   23   78
CONECT   24   25   26
CONECT   25   79   80   81
CONECT   26   82   83   84
CONECT   27   28   30
CONECT   28   29   29   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33
CONECT   33   90   91   92
CONECT   34   35
CONECT   35   36   44   93
CONECT   36   37
CONECT   37   38   40   94
CONECT   38   39   95   96
CONECT   39   97
CONECT   40   41   42   98
CONECT   41   99
CONECT   42   43   44  100
CONECT   43  101
CONECT   44   45  102
CONECT   45  103
END

HMDB0035966
     RDKit          3D
Momordicin II
103107  0  0  0  0  0  0  0  0999 V2000
   -3.5757    0.6181    3.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -0.7946    3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -1.8476    4.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -1.1231    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -0.1434    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    0.0957    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.0887   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -2.1810    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -0.7602   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -2.0538   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -1.9105   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -0.4159   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    0.2511   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -0.1407   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.3593   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -1.6777   -2.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -0.9579   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.3360    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -0.1083    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    0.7617    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    1.6049    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241    0.8595    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472    0.0911    2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0475    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    0.7424   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -1.2484    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    0.5013    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    1.9385   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    2.8652    0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    0.5323    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -0.4447    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.0595   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.4245   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -0.6603   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.1663   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409   -0.3862   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7543    0.4848   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3291    1.0173    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968   -0.1025    1.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    1.6145   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589    2.7427   -0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3965    1.1393   -2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    2.1775   -3.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.6021   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.4296   -2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    1.2577    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    1.0656    3.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    0.6046    4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.4777    5.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -2.7544    4.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889   -2.1576    4.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -2.1699    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    0.8612    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.5884    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.9094   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -1.5078   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5758   -1.8748    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -2.6567    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -0.1837   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -2.9591   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -2.1740   -2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.2410   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -2.5349   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    0.8385   -3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    0.8543   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.5002   -3.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    0.5744   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -2.1818   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -2.6416   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -1.1570   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -1.0755    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.1448    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    1.4772    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    2.0154    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    2.4847    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    1.6376    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    0.1813    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3491    0.1277   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    0.9579   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1303    1.7036   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9701   -0.9554    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133   -1.8273    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -1.8736   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    2.0886   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    1.5579    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    0.1699    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.3183    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.4352    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    1.6613   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.9882   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    1.8597    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    1.0806    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5924   -0.0896   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1542    1.7083    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370    1.5127    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6119   -0.4199    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098    1.9083   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    3.0017   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124    0.3142   -3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579    2.9146   -3.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    1.4203   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -1.3116   -2.2376 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
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  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Momordicin II	MeSH

Chemical Formula

C₃₆H₅₈O₉

Average Molecular Weight

634.8403

Monoisotopic Molecular Weight

634.408083454

IUPAC Name

5,9-dihydroxy-6,6,11,15-tetramethyl-14-(6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

Traditional Name

5,9-dihydroxy-6,6,11,15-tetramethyl-14-(6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

CAS Registry Number

91590-75-9

SMILES

CC(CC(OC1OC(CO)C(O)C(O)C1O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

InChI Identifier

InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3

InChI Key

WCYLDCDQWJYEPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035966)
Cell membrane (HMDB: HMDB0035966)

Biofluid or Excreta

Urine (HMDB: HMDB0035966)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035966)

Cellular substructure

Extracellular (HMDB: HMDB0035966)
Membrane (HMDB: HMDB0035966)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035966)

Source

Endogenous

Endogenous (HMDB: HMDB0035966)

Plant

Plant (HMDB: HMDB0035966)
Cucurbitaceae (HMDB: HMDB0035966)

Animal

Animal (HMDB: HMDB0035966)

Exogenous

Food

Food (HMDB: HMDB0035966)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035966)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035966)

Cellular process

Cell signaling (HMDB: HMDB0035966)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035966)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035966)

Nutrient

Nutrient (HMDB: HMDB0035966)

Molecular messenger

Signaling molecule (HMDB: HMDB0035966)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035966)

Emulsifier (HMDB: HMDB0035966)

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	0.038 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.63	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.97 m³·mol⁻¹	ChemAxon
Polarizability	71.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]+	242.353	31661259
DarkChem	[M-H]-	235.337	31661259
DeepCCS	[M-2H]-	279.158	30932474
DeepCCS	[M+Na]+	254.139	30932474
AllCCS	[M+H]+	247.0	32859911
AllCCS	[M+H-H2O]+	246.2	32859911
AllCCS	[M+NH4]+	247.7	32859911
AllCCS	[M+Na]+	247.9	32859911
AllCCS	[M-H]-	229.3	32859911
AllCCS	[M+Na-2H]-	233.8	32859911
AllCCS	[M+HCOO]-	238.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicin II	CC(CC(OC1OC(CO)C(O)C(O)C1O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3376.9	Standard polar	33892256
Momordicin II	CC(CC(OC1OC(CO)C(O)C(O)C1O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	4290.6	Standard non polar	33892256
Momordicin II	CC(CC(OC1OC(CO)C(O)C(O)C1O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	4841.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordicin II,1TMS,isomer #1	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4979.9	Semi standard non polar	33892256
Momordicin II,1TMS,isomer #2	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4990.6	Semi standard non polar	33892256
Momordicin II,1TMS,isomer #3	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4991.3	Semi standard non polar	33892256
Momordicin II,1TMS,isomer #4	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4978.2	Semi standard non polar	33892256
Momordicin II,1TMS,isomer #5	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O)C1O	4959.6	Semi standard non polar	33892256
Momordicin II,1TMS,isomer #6	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O)C1O	4942.3	Semi standard non polar	33892256
Momordicin II,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)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4842.6	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #10	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4822.5	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #11	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4808.5	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #12	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4909.3	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #13	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4817.9	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #14	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4800.2	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #15	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)OC1OC(CO)C(O)C(O)C1O	4792.5	Semi standard non polar	33892256
Momordicin II,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)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4821.9	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #3	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4898.5	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #4	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4899.5	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #5	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4894.7	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #6	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4839.8	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #7	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4823.4	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #8	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4901.5	Semi standard non polar	33892256
Momordicin II,2TMS,isomer #9	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4896.1	Semi standard non polar	33892256
Momordicin II,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)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4656.9	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #10	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4804.0	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #11	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)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4644.7	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #12	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4699.1	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #13	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4703.6	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #14	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4671.8	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #15	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4674.1	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #16	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4789.8	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #17	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)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4617.8	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #18	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4705.3	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #19	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4678.5	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #2	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4727.5	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #20	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)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4626.1	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #3	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4712.3	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #4	CC(C)=CC(CC(C)C1CCC2(C)C3C(O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4720.9	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #5	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4695.1	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #6	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4687.9	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #7	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4681.4	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #8	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4808.1	Semi standard non polar	33892256
Momordicin II,3TMS,isomer #9	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4790.4	Semi standard non polar	33892256
Momordicin II,1TBDMS,isomer #1	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5188.2	Semi standard non polar	33892256
Momordicin II,1TBDMS,isomer #2	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5234.5	Semi standard non polar	33892256
Momordicin II,1TBDMS,isomer #3	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5226.1	Semi standard non polar	33892256
Momordicin II,1TBDMS,isomer #4	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5225.9	Semi standard non polar	33892256
Momordicin II,1TBDMS,isomer #5	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)OC1OC(CO)C(O)C(O)C1O	5192.2	Semi standard non polar	33892256
Momordicin II,1TBDMS,isomer #6	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)OC1OC(CO)C(O)C(O)C1O	5160.8	Semi standard non polar	33892256
Momordicin II,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)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5290.3	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #10	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)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5287.5	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #11	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)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5275.0	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #12	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5400.2	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #13	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)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5300.4	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #14	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)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5273.1	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #15	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)OC1OC(CO)C(O)C(O)C1O	5235.9	Semi standard non polar	33892256
Momordicin II,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)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5263.8	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #3	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5359.5	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #4	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5360.3	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #5	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5360.9	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #6	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)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5310.0	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #7	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)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5288.5	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #8	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5390.3	Semi standard non polar	33892256
Momordicin II,2TBDMS,isomer #9	CC(C)=CC(CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5383.9	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 - Momordicin II GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicin II GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	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 II 10V, Positive-QTOF	splash10-06ds-0100936000-d2800bfc60e994166e70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 20V, Positive-QTOF	splash10-0a4i-0100900000-29561c9693acff1d385d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 40V, Positive-QTOF	splash10-0ab9-1313900000-c093298e034f7e39ba8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 10V, Negative-QTOF	splash10-0f89-1100719000-3eb3790ad0aecf6436fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 20V, Negative-QTOF	splash10-0uk9-1100901000-13442241fd6e5eb0e071	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 40V, Negative-QTOF	splash10-0ab9-6001900000-03b164de4da5dd9dfde8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 10V, Positive-QTOF	splash10-000i-0723509000-e3eafdb7447f93bff7d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 20V, Positive-QTOF	splash10-0bt9-1903300000-4fd5f31e7c0f62096605	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 40V, Positive-QTOF	splash10-08mj-1905300000-11040cbb6f2d16bb8ebd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 10V, Negative-QTOF	splash10-00ec-0000902000-a7c0431c364179956592	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 20V, Negative-QTOF	splash10-00ec-2100911000-0b5e3be0c8300f6565e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicin II 40V, Negative-QTOF	splash10-0l6r-2100900000-5991ccf0f396ba207ab7	2021-09-22	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

FDB014770

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

131751889

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 II (HMDB0035966)

MOL for HMDB0035966 (Momordicin II)

3D MOL for HMDB0035966 (Momordicin II)

3D SDF for HMDB0035966 (Momordicin II)

3D-SDF for HMDB0035966 (Momordicin II)

PDB for HMDB0035966 (Momordicin II)

3D PDB for HMDB0035966 (Momordicin II)

SMILES for HMDB0035966 (Momordicin II)

INCHI for HMDB0035966 (Momordicin II)

Structure for HMDB0035966 (Momordicin II)

3D Structure for HMDB0035966 (Momordicin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra