Np mrd loader

Showing NP-Card for Momordicoside C (NP0048106)

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Record Information
Version2.0
Created at2022-03-17 20:51:10 UTC
Updated at2022-03-17 20:51:10 UTC
NP-MRD IDNP0048106
Secondary Accession NumbersNone
Natural Product Identification
Common NameMomordicoside C
DescriptionMomordicoside C 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. Momordicoside C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, momordicoside C has been detected, but not quantified in, bitter gourds and fruits. This could make momordicoside C a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048106 (Momordicoside C)


  Mrv0541 05061308112D          

 56 61  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4799   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193    1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 24  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  2  1  0  0  0  0
 38  3  1  0  0  0  0
 38 22  1  0  0  0  0
 38 28  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 35  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 23  1  0  0  0  0
 40 27  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 21  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 42 41  1  0  0  0  0
 43 18  1  0  0  0  0
 44 24  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 39  1  0  0  0  0
 53 19  1  0  0  0  0
 53 36  1  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 55 26  1  0  0  0  0
 55 37  1  0  0  0  0
 56 28  1  0  0  0  0
 56 37  1  0  0  0  0
M  END
Download

3D MOL for NP0048106 (Momordicoside C)

Download
3D SDF for NP0048106 (Momordicoside C)

  Mrv0541 05061308112D          

 56 61  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4799   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193    1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 24  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  2  1  0  0  0  0
 38  3  1  0  0  0  0
 38 22  1  0  0  0  0
 38 28  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 35  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 23  1  0  0  0  0
 40 27  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 21  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 42 41  1  0  0  0  0
 43 18  1  0  0  0  0
 44 24  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 39  1  0  0  0  0
 53 19  1  0  0  0  0
 53 36  1  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 55 26  1  0  0  0  0
 55 37  1  0  0  0  0
 56 28  1  0  0  0  0
 56 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3

> <INCHI_KEY>
MKORKSXRXHAVFX-UHFFFAOYSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.0127

> <EXACT_MASS>
800.492207012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.67292932431782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
0.9933166366666657

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371577050335649

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88131927675724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1879010927880485

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.34700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048106 (Momordicoside C)
Download
PDB for NP0048106 (Momordicoside C)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.381  -1.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.909   6.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.179   4.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.355  -1.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.177  -2.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.654  -1.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.647  -0.221   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.123   1.227   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.607   1.498   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.615   0.321   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.693  -3.118   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.088   5.452   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      25.162  -0.492   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.116   2.404   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.084   2.947   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.599   2.388   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.748   5.976   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.099   0.592   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.138  -1.127   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   38                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   11   22                                                       
CONECT   10   12   23                                                       
CONECT   11    9   27                                                       
CONECT   12   10   28                                                       
CONECT   13   14   21                                                       
CONECT   14   13   42                                                       
CONECT   15   16   40                                                       
CONECT   16   15   41                                                       
CONECT   17   20   24                                                       
CONECT   18   25   43                                                       
CONECT   19   26   53                                                       
CONECT   20    1   17   21                                                  
CONECT   21   13   20   41                                                  
CONECT   22    9   23   38                                                  
CONECT   23   10   22   40                                                  
CONECT   24   17   35   44                                                  
CONECT   25   18   29   54                                                  
CONECT   26   19   30   55                                                  
CONECT   27   11   40   42                                                  
CONECT   28   12   38   56                                                  
CONECT   29   25   31   45                                                  
CONECT   30   26   32   46                                                  
CONECT   31   29   33   47                                                  
CONECT   32   30   34   48                                                  
CONECT   33   31   36   49                                                  
CONECT   34   32   37   50                                                  
CONECT   35   24   39   51                                                  
CONECT   36   33   53   54                                                  
CONECT   37   34   55   56                                                  
CONECT   38    2    3   22   28                                             
CONECT   39    4    5   35   52                                             
CONECT   40    6   15   23   27                                             
CONECT   41    7   16   21   42                                             
CONECT   42    8   14   27   41                                             
CONECT   43   18                                                            
CONECT   44   24                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   39                                                            
CONECT   53   19   36                                                       
CONECT   54   25   36                                                       
CONECT   55   26   37                                                       
CONECT   56   28   37                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

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3D PDB for NP0048106 (Momordicoside C)
Download
SMILES for NP0048106 (Momordicoside C)
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C
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INCHI for NP0048106 (Momordicoside C)
InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3
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SynonymsNot Available
Chemical FormulaC42H72O14
Average Mass801.0127 Da
Monoisotopic Mass800.49221 Da
IUPAC Name2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry Number78887-72-6
SMILES
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C
InChI Identifier
InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3
InChI KeyMKORKSXRXHAVFX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Momordica charantiaFooDB
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.13ALOGPS
logP0.99ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area239.22 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity203.35 m³·mol⁻¹ChemAxon
Polarizability88.67 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035012  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013617  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78157240  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References