Np mrd loader

Showing NP-Card for Momordicoside D (NP0048105)

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Record Information
Version2.0
Created at2022-03-17 20:51:09 UTC
Updated at2022-03-17 20:51:09 UTC
NP-MRD IDNP0048105
Secondary Accession NumbersNone
Natural Product Identification
Common NameMomordicoside D
DescriptionEthyl (2E,4E,7Z)-Decatrienoate, also known as ethyl (2E,4E,7Z)-decatrienoic acid or fema 3832?, Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl (2E,4E,7Z)-Decatrienoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Ethyl (2E,4E,7Z)-Decatrienoate has been detected, but not quantified in, fruits and pomes. This could make ethyl (2E,4E,7Z)-decatrienoate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048105 (Momordicoside D)


  Mrv0541 05061308112D          

 55 60  0  0  0  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   -1.0812    2.0435    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
   -1.5876    2.6948    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
    0.2424    1.5050    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
   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
    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
   -0.0685    0.7409    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
   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  2  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  2  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 23  1  0  0  0  0
 39 29  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 24  1  0  0  0  0
 40 28  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 22  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 28  1  0  0  0  0
 42 41  1  0  0  0  0
 43 18  1  0  0  0  0
 44 25  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 19  1  0  0  0  0
 52 37  1  0  0  0  0
 53 26  1  0  0  0  0
 53 37  1  0  0  0  0
 54 27  1  0  0  0  0
 54 38  1  0  0  0  0
 55 29  1  0  0  0  0
 55 38  1  0  0  0  0
M  END
Download

3D MOL for NP0048105 (Momordicoside D)

Download
3D SDF for NP0048105 (Momordicoside D)

  Mrv0541 05061308112D          

 55 60  0  0  0  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   -1.0812    2.0435    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
   -1.5876    2.6948    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
    0.2424    1.5050    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
   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
    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
   -0.0685    0.7409    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
   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  2  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  2  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 23  1  0  0  0  0
 39 29  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 24  1  0  0  0  0
 40 28  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 22  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 28  1  0  0  0  0
 42 41  1  0  0  0  0
 43 18  1  0  0  0  0
 44 25  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 19  1  0  0  0  0
 52 37  1  0  0  0  0
 53 26  1  0  0  0  0
 53 37  1  0  0  0  0
 54 27  1  0  0  0  0
 54 38  1  0  0  0  0
 55 29  1  0  0  0  0
 55 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C(O)C=C(C)C)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/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3

> <INCHI_KEY>
MIVTTWSEHJAYFE-UHFFFAOYSA-N

> <FORMULA>
C42H70O13

> <MOLECULAR_WEIGHT>
782.9974

> <EXACT_MASS>
782.481642326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.59246936287505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[14-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[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>
2.26

> <JCHEM_LOGP>
1.98089811033333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41315609943766

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90183694098661

> <JCHEM_PKA_STRONGEST_BASIC>
-3.279048969681396

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
202.43790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[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 NP0048105 (Momordicoside D)
Download
PDB for NP0048105 (Momordicoside D)
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      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.383   6.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.381  -1.452   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      -2.018   3.815   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      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.654  -1.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.647  -0.221   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.123   1.227   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.607   1.498   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.615   0.321   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.049  -0.678   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      -0.128   1.383   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.162  -0.492   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      24.116   2.404   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.084   2.947   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.099   0.592   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.138  -1.127   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   39                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   11   23                                                       
CONECT   10   12   24                                                       
CONECT   11    9   28                                                       
CONECT   12   10   29                                                       
CONECT   13   14   22                                                       
CONECT   14   13   42                                                       
CONECT   15   16   40                                                       
CONECT   16   15   41                                                       
CONECT   17   20   25                                                       
CONECT   18   26   43                                                       
CONECT   19   27   52                                                       
CONECT   20    1    2   17                                                  
CONECT   21    3   22   30                                                  
CONECT   22   13   21   41                                                  
CONECT   23    9   24   39                                                  
CONECT   24   10   23   40                                                  
CONECT   25   17   30   44                                                  
CONECT   26   18   31   53                                                  
CONECT   27   19   32   54                                                  
CONECT   28   11   40   42                                                  
CONECT   29   12   39   55                                                  
CONECT   30   21   25   45                                                  
CONECT   31   26   33   46                                                  
CONECT   32   27   34   47                                                  
CONECT   33   31   35   48                                                  
CONECT   34   32   36   49                                                  
CONECT   35   33   37   50                                                  
CONECT   36   34   38   51                                                  
CONECT   37   35   52   53                                                  
CONECT   38   36   54   55                                                  
CONECT   39    4    5   23   29                                             
CONECT   40    6   15   24   28                                             
CONECT   41    7   16   22   42                                             
CONECT   42    8   14   28   41                                             
CONECT   43   18                                                            
CONECT   44   25                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   19   37                                                       
CONECT   53   26   37                                                       
CONECT   54   27   38                                                       
CONECT   55   29   38                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

Download
3D PDB for NP0048105 (Momordicoside D)
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SMILES for NP0048105 (Momordicoside D)
CC(C(O)C(O)C=C(C)C)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 NP0048105 (Momordicoside D)
InChI=1S/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3
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View in JSmol
Synonyms
ValueSource
Ethyl (2E,4E,7Z)-decatrienoic acidGenerator
FEMA 3832?HMDB
Chemical FormulaC42H70O13
Average Mass782.9974 Da
Monoisotopic Mass782.48164 Da
IUPAC Name2-{[14-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[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-{[14-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[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 Number78887-73-7
SMILES
CC(C(O)C(O)C=C(C)C)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/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3
InChI KeyMIVTTWSEHJAYFE-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.26ALOGPS
logP1.98ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.9ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area218.99 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity202.44 m³·mol⁻¹ChemAxon
Polarizability87.59 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035375  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014049  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587096  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References