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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:57:55 UTC

Update Date

2022-03-07 02:54:42 UTC

HMDB ID

HMDB0035917

Secondary Accession Numbers

HMDB35917

Metabolite Identification

Common Name

Momordicoside L

Description

Momordicoside L belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Based on a literature review a significant number of articles have been published on Momordicoside L.

Structure

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

  Mrv0541 05061308472D          

 45 49  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    6.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7998   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2074   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -0.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
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 42 29  1  0  0  0  0
 43 32  1  0  0  0  0
 44 24  1  0  0  0  0
 44 31  1  0  0  0  0
 45 25  1  0  0  0  0
 45 31  1  0  0  0  0
M  END

HMDB0035917
     RDKit          3D
Momordicoside L
103107  0  0  0  0  0  0  0  0999 V2000
    4.6689    1.8262   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.4968   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1468    0.2143    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -0.0836    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581   -1.3633   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -0.3150    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.9422   -0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.7616   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    1.7600    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
M  END

  Mrv0541 05061308472D          

 45 49  0  0  0  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    6.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    4.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -0.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 17  2  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 11  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 13  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34  6  1  0  0  0  0
 34 15  1  0  0  0  0
 34 21  1  0  0  0  0
 35  7  1  0  0  0  0
 35 14  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 16  1  0  0  0  0
 36 19  1  0  0  0  0
 36 22  1  0  0  0  0
 36 30  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 32  1  0  0  0  0
 44 24  1  0  0  0  0
 44 31  1  0  0  0  0
 45 25  1  0  0  0  0
 45 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035917

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+

> <INCHI_KEY>
BOHOBTRHAFBJOW-MDWZMJQESA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.02395332713846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.588164309333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19990775535289

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210094510130975

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7932587249648492

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
171.4036

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035917
     RDKit          3D
Momordicoside L
103107  0  0  0  0  0  0  0  0999 V2000
    4.6689    1.8262   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.4968   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.1132    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -0.3218    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    0.2143    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -0.0836    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581   -1.3633   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -0.3150    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.9422   -0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.7616   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    1.7600    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.6415    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.3869   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    0.7741   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.4406   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1105   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    1.1862    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889    2.2357   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.3283   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9911    3.2141   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    3.0773   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970    3.3690    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    4.6064   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    5.3373   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    4.5127    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    5.7326    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    3.5161    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.0215   -1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.9113   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -2.1472    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -2.7405    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -3.0902    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -4.2644    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -3.8482    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -5.0074    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -3.1103    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -4.0682   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -2.3896    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.8334   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -1.8114   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.1662   -2.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -2.4659   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5675   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.3527    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.6530    1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291    1.6634   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    2.2315   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    2.5773    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.1303   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.4129    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -1.1942    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -0.9614   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180    0.8433    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098   -1.2071   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928   -2.2025    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405   -1.6333   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309   -0.1301    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345   -1.4053    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811    0.2953    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    1.0322   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.1820   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5300    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    2.7874    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    1.6975    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    2.5368   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    1.8559   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.2006   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.6323   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -0.5755    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.3912   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.9937   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    2.9337   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7336    2.0540   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    3.7491   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    2.6791    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    5.1598   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962    6.3038   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    4.1416    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    6.0218    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    3.4262    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    3.6071   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999   -0.5106   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -3.7250   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -3.3977    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -2.2784    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -5.0960    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -4.5139    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -3.2335    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -5.6540    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -4.4284   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -3.4840   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -4.8860   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416   -1.6748    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -1.9019   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458   -3.1610    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -1.4793   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -3.2192    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -3.1521   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.4213   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -2.1373   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.6935    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    0.0290    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.4671    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 31 39  1  0
 39 40  1  0
 40 41  2  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 10  1  0
 44 13  1  0
 39 15  1  0
 27 18  1  0
 36 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
  7 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
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 16 70  1  0
 18 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
M  END

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       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.059  12.266   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.330  10.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.836  -3.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.829  -2.182   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.345  -2.453   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.338  -1.276   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.815   0.172   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.299   0.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.360  -4.808   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.707   8.321   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.868  -3.902   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.854  -1.547   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.807   1.350   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.898  11.996   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.306  -0.734   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   32                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8    9   13                                                       
CONECT    9    8   20                                                       
CONECT   10   11   22                                                       
CONECT   11   10   26                                                       
CONECT   12   14   21                                                       
CONECT   13    8   32                                                       
CONECT   14   12   35                                                       
CONECT   15   16   34                                                       
CONECT   16   15   36                                                       
CONECT   17   23   24                                                       
CONECT   18   25   37                                                       
CONECT   19   36   38                                                       
CONECT   20    1    9   21                                                  
CONECT   21   12   20   34                                                  
CONECT   22   10   23   36                                                  
CONECT   23   17   22   33                                                  
CONECT   24   17   30   44                                                  
CONECT   25   18   27   45                                                  
CONECT   26   11   33   39                                                  
CONECT   27   25   28   40                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   31   42                                                  
CONECT   30   24   35   36                                                  
CONECT   31   29   44   45                                                  
CONECT   32    2    3   13   43                                             
CONECT   33    4    5   23   26                                             
CONECT   34    6   15   21   35                                             
CONECT   35    7   14   30   34                                             
CONECT   36   16   19   22   30                                             
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   32                                                            
CONECT   44   24   31                                                       
CONECT   45   25   31                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0035917
HETATM    1  C1  UNL     1       4.669   1.826  -0.568  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.958   0.497  -0.244  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.677  -0.113   0.884  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.109  -0.322   0.419  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.147   0.214   0.993  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.491  -0.084   0.421  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.458  -1.363  -0.418  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.533  -0.315   1.489  1.00  0.00           C  
HETATM    9  O1  UNL     1       8.846   0.942  -0.450  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.543   0.762  -0.222  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.975   1.760   0.737  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.478   1.641   0.398  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.296   0.387  -0.410  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.351   0.774  -1.867  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.870  -0.441  -0.049  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.206   0.110  -0.440  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.555   1.186   0.371  1.00  0.00           O  
HETATM   18  C16 UNL     1      -3.089   2.236  -0.380  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.488   2.328  -0.098  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.991   3.214  -1.072  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.480   3.077  -1.173  1.00  0.00           C  
HETATM   22  O4  UNL     1      -7.097   3.369   0.042  1.00  0.00           O  
HETATM   23  C19 UNL     1      -4.569   4.606  -0.648  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.644   5.337  -0.194  1.00  0.00           O  
HETATM   25  C20 UNL     1      -3.525   4.513   0.461  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.915   5.733   0.634  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.450   3.516   0.017  1.00  0.00           C  
HETATM   28  O7  UNL     1      -1.811   4.021  -1.144  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.292  -0.911  -0.164  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.080  -2.147   0.055  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.718  -2.740   0.061  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.456  -3.090   1.491  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.415  -4.264   1.780  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.844  -3.848   1.663  1.00  0.00           C  
HETATM   35  O8  UNL     1      -4.623  -5.007   1.651  1.00  0.00           O  
HETATM   36  C28 UNL     1      -4.169  -3.110   0.370  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.349  -4.068  -0.790  1.00  0.00           C  
HETATM   38  C30 UNL     1      -5.483  -2.390   0.569  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.762  -1.833  -0.626  1.00  0.00           C  
HETATM   40  C32 UNL     1      -1.242  -1.811  -2.071  1.00  0.00           C  
HETATM   41  O9  UNL     1      -0.518  -2.166  -2.973  1.00  0.00           O  
HETATM   42  C33 UNL     1       0.568  -2.466  -0.631  1.00  0.00           C  
HETATM   43  C34 UNL     1       1.762  -1.568  -0.782  1.00  0.00           C  
HETATM   44  C35 UNL     1       1.566  -0.353   0.021  1.00  0.00           C  
HETATM   45  C36 UNL     1       1.441  -0.653   1.486  1.00  0.00           C  
HETATM   46  H1  UNL     1       5.729   1.663  -0.791  1.00  0.00           H  
HETATM   47  H2  UNL     1       4.179   2.231  -1.491  1.00  0.00           H  
HETATM   48  H3  UNL     1       4.480   2.577   0.227  1.00  0.00           H  
HETATM   49  H4  UNL     1       4.186  -0.130  -1.158  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.631   0.413   1.837  1.00  0.00           H  
HETATM   51  H6  UNL     1       4.362  -1.194   1.025  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.230  -0.961  -0.446  1.00  0.00           H  
HETATM   53  H8  UNL     1       7.018   0.843   1.842  1.00  0.00           H  
HETATM   54  H9  UNL     1       8.010  -1.207  -1.404  1.00  0.00           H  
HETATM   55  H10 UNL     1       7.993  -2.202   0.141  1.00  0.00           H  
HETATM   56  H11 UNL     1       9.540  -1.633  -0.559  1.00  0.00           H  
HETATM   57  H12 UNL     1      10.531  -0.130   0.998  1.00  0.00           H  
HETATM   58  H13 UNL     1       9.534  -1.405   1.749  1.00  0.00           H  
HETATM   59  H14 UNL     1       9.381   0.295   2.384  1.00  0.00           H  
HETATM   60  H15 UNL     1       8.097   1.032  -1.094  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.278   1.182  -1.242  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.149   1.530   1.805  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.352   2.787   0.577  1.00  0.00           H  
HETATM   64  H19 UNL     1      -0.144   1.698   1.286  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.268   2.537  -0.222  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.553   1.856  -2.031  1.00  0.00           H  
HETATM   67  H22 UNL     1       1.060   0.201  -2.475  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.637   0.632  -2.397  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.903  -0.576   1.046  1.00  0.00           H  
HETATM   70  H25 UNL     1      -2.364   0.391  -1.471  1.00  0.00           H  
HETATM   71  H26 UNL     1      -3.064   1.994  -1.462  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.516   2.934  -2.030  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.734   2.054  -1.467  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.839   3.749  -1.974  1.00  0.00           H  
HETATM   75  H30 UNL     1      -6.767   2.679   0.682  1.00  0.00           H  
HETATM   76  H31 UNL     1      -4.094   5.160  -1.483  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.496   6.304  -0.178  1.00  0.00           H  
HETATM   78  H33 UNL     1      -3.980   4.142   1.381  1.00  0.00           H  
HETATM   79  H34 UNL     1      -2.868   6.022   1.582  1.00  0.00           H  
HETATM   80  H35 UNL     1      -1.715   3.426   0.839  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.172   3.607  -1.962  1.00  0.00           H  
HETATM   82  H37 UNL     1      -4.300  -0.511  -0.165  1.00  0.00           H  
HETATM   83  H38 UNL     1      -1.722  -3.725  -0.499  1.00  0.00           H  
HETATM   84  H39 UNL     1      -0.453  -3.398   1.756  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.845  -2.278   2.175  1.00  0.00           H  
HETATM   86  H41 UNL     1      -2.139  -5.096   1.109  1.00  0.00           H  
HETATM   87  H42 UNL     1      -2.231  -4.514   2.849  1.00  0.00           H  
HETATM   88  H43 UNL     1      -4.134  -3.233   2.523  1.00  0.00           H  
HETATM   89  H44 UNL     1      -4.134  -5.654   1.056  1.00  0.00           H  
HETATM   90  H45 UNL     1      -5.397  -4.428  -0.816  1.00  0.00           H  
HETATM   91  H46 UNL     1      -4.170  -3.484  -1.724  1.00  0.00           H  
HETATM   92  H47 UNL     1      -3.608  -4.886  -0.789  1.00  0.00           H  
HETATM   93  H48 UNL     1      -5.442  -1.675   1.418  1.00  0.00           H  
HETATM   94  H49 UNL     1      -5.813  -1.902  -0.377  1.00  0.00           H  
HETATM   95  H50 UNL     1      -6.246  -3.161   0.818  1.00  0.00           H  
HETATM   96  H51 UNL     1      -2.236  -1.479  -2.316  1.00  0.00           H  
HETATM   97  H52 UNL     1       0.734  -3.219   0.200  1.00  0.00           H  
HETATM   98  H53 UNL     1       0.627  -3.152  -1.539  1.00  0.00           H  
HETATM   99  H54 UNL     1       2.074  -1.421  -1.823  1.00  0.00           H  
HETATM  100  H55 UNL     1       2.628  -2.137  -0.320  1.00  0.00           H  
HETATM  101  H56 UNL     1       1.197  -1.694   1.708  1.00  0.00           H  
HETATM  102  H57 UNL     1       0.722   0.029   2.028  1.00  0.00           H  
HETATM  103  H58 UNL     1       2.391  -0.467   2.067  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   10   49
CONECT    3    4   50   51
CONECT    4    5    5   52
CONECT    5    6   53
CONECT    6    7    8    9
CONECT    7   54   55   56
CONECT    8   57   58   59
CONECT    9   60
CONECT   10   11   44   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   15   44
CONECT   14   66   67   68
CONECT   15   16   39   69
CONECT   16   17   29   70
CONECT   17   18
CONECT   18   19   27   71
CONECT   19   20
CONECT   20   21   23   72
CONECT   21   22   73   74
CONECT   22   75
CONECT   23   24   25   76
CONECT   24   77
CONECT   25   26   27   78
CONECT   26   79
CONECT   27   28   80
CONECT   28   81
CONECT   29   30   30   82
CONECT   30   31   36
CONECT   31   32   39   83
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   35   36   88
CONECT   35   89
CONECT   36   37   38
CONECT   37   90   91   92
CONECT   38   93   94   95
CONECT   39   40   42
CONECT   40   41   41   96
CONECT   42   43   97   98
CONECT   43   44   99  100
CONECT   44   45
CONECT   45  101  102  103
END

HMDB0035917
     RDKit          3D
Momordicoside L
103107  0  0  0  0  0  0  0  0999 V2000
    4.6689    1.8262   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.4968   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.1132    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -0.3218    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    0.2143    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -0.0836    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581   -1.3633   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -0.3150    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.9422   -0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.7616   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    1.7600    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.6415    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.3869   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    0.7741   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.4406   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1105   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    1.1862    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889    2.2357   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    2.3283   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9911    3.2141   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    3.0773   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970    3.3690    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    4.6064   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    5.3373   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    4.5127    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    5.7326    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    3.5161    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.0215   -1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.9113   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -2.1472    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -2.7405    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -3.0902    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -4.2644    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -3.8482    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -5.0074    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -3.1103    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -4.0682   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -2.3896    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.8334   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -1.8114   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.1662   -2.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -2.4659   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5675   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.3527    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.6530    1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291    1.6634   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    2.2315   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    2.5773    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.1303   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.4129    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -1.1942    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -0.9614   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180    0.8433    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098   -1.2071   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928   -2.2025    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405   -1.6333   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309   -0.1301    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345   -1.4053    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811    0.2953    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    1.0322   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.1820   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5300    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    2.7874    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    1.6975    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    2.5368   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    1.8559   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.2006   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.6323   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -0.5755    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.3912   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.9937   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    2.9337   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7336    2.0540   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    3.7491   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    2.6791    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    5.1598   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962    6.3038   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    4.1416    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    6.0218    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    3.4262    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    3.6071   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999   -0.5106   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -3.7250   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -3.3977    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -2.2784    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -5.0960    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -4.5139    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -3.2335    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -5.6540    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -4.4284   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -3.4840   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -4.8860   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416   -1.6748    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -1.9019   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458   -3.1610    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -1.4793   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -3.2192    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -3.1521   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.4213   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -2.1373   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.6935    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    0.0290    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.4671    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 31 39  1  0
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 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 27 18  1  0
 36 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
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  8 57  1  0
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  8 59  1  0
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 37 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
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 43 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₉

Average Molecular Weight

634.8403

Monoisotopic Molecular Weight

634.408083454

IUPAC Name

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

Traditional Name

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

CAS Registry Number

81348-83-6

SMILES

CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O

InChI Identifier

InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+

InChI Key

BOHOBTRHAFBJOW-MDWZMJQESA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035917)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035917)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035917)

Source

Endogenous

Endogenous (HMDB: HMDB0035917)

Plant

Plant (HMDB: HMDB0035917)
Cucurbitaceae (HMDB: HMDB0035917)

Animal

Animal (HMDB: HMDB0035917)

Exogenous

Food

Food (HMDB: HMDB0035917)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035917)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035917)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035917)

Lipid metabolism pathway (HMDB: HMDB0035917)

Cellular process

Cell signaling (HMDB: HMDB0035917)

Biochemical process

Lipid transport (HMDB: HMDB0035917)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035917)

Molecular messenger

Signaling molecule (HMDB: HMDB0035917)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035917)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.2	ALOGPS
logP	2.59	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.79	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	171.4 m³·mol⁻¹	ChemAxon
Polarizability	72.02 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]+	244.732	31661259
DarkChem	[M-H]-	233.612	31661259
DeepCCS	[M-2H]-	279.606	30932474
DeepCCS	[M+Na]+	254.474	30932474
AllCCS	[M+H]+	245.9	32859911
AllCCS	[M+H-H2O]+	245.1	32859911
AllCCS	[M+NH4]+	246.7	32859911
AllCCS	[M+Na]+	246.9	32859911
AllCCS	[M-H]-	230.6	32859911
AllCCS	[M+Na-2H]-	234.9	32859911
AllCCS	[M+HCOO]-	239.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside L	CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	3397.8	Standard polar	33892256
Momordicoside L	CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	4263.1	Standard non polar	33892256
Momordicoside L	CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O	4792.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside L,1TMS,isomer #1	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5046.5	Semi standard non polar	33892256
Momordicoside L,1TMS,isomer #2	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4949.2	Semi standard non polar	33892256
Momordicoside L,1TMS,isomer #3	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4959.6	Semi standard non polar	33892256
Momordicoside L,1TMS,isomer #4	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4949.8	Semi standard non polar	33892256
Momordicoside L,1TMS,isomer #5	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4916.5	Semi standard non polar	33892256
Momordicoside L,1TMS,isomer #6	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4905.5	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #1	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4945.4	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #10	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4817.7	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #11	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4799.4	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #12	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4753.6	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #13	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4808.3	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #14	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4723.6	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #15	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4707.3	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #2	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4947.7	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #3	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4931.8	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #4	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4902.4	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #5	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4894.7	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #6	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4836.2	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #7	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4826.5	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #8	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4808.6	Semi standard non polar	33892256
Momordicoside L,2TMS,isomer #9	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4760.6	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #1	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4838.6	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #10	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4704.7	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #11	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4717.9	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #12	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4688.0	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #13	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4617.6	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #14	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4698.8	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #15	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4597.4	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #16	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4591.0	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #17	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4686.8	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #18	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4587.2	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #19	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4570.9	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #2	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4824.6	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #20	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4578.7	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #3	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4810.4	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #4	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4754.4	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #5	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4804.0	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #6	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4792.7	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #7	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4745.4	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #8	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	4797.1	Semi standard non polar	33892256
Momordicoside L,3TMS,isomer #9	CC(C/C=C/C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(C=O)CCC12C	4722.1	Semi standard non polar	33892256
Momordicoside L,1TBDMS,isomer #1	CC(C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5265.7	Semi standard non polar	33892256
Momordicoside L,1TBDMS,isomer #2	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5153.9	Semi standard non polar	33892256
Momordicoside L,1TBDMS,isomer #3	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5194.5	Semi standard non polar	33892256
Momordicoside L,1TBDMS,isomer #4	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5180.9	Semi standard non polar	33892256
Momordicoside L,1TBDMS,isomer #5	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5156.5	Semi standard non polar	33892256
Momordicoside L,1TBDMS,isomer #6	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5115.8	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #1	CC(C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5384.9	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #10	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5308.4	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #11	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5288.1	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #12	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5217.5	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #13	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5298.4	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #14	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5193.3	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #15	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[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	5181.7	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #2	CC(C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5399.7	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #3	CC(C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5381.9	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #4	CC(C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5370.1	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #5	CC(C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5330.3	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #6	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5296.6	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #7	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5286.0	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #8	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C	5278.7	Semi standard non polar	33892256
Momordicoside L,2TBDMS,isomer #9	CC(C/C=C/C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C=O)CCC12C	5210.0	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 - Momordicoside L GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-5400129000-e6d04c0ce92d75c864ab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_3_3) - 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 - Momordicoside L 10V, Positive-QTOF	splash10-0671-0000956000-7ba92f14202e18d9b9f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 20V, Positive-QTOF	splash10-0a4i-0100910000-2bd61286ac396e064e21	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 40V, Positive-QTOF	splash10-0a4i-1111900000-e24aaf0009f7dcf38d5b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 10V, Negative-QTOF	splash10-0f89-1100719000-1da35cea8a06fd62b555	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 20V, Negative-QTOF	splash10-0uk9-1100901000-9f4df39200b7d55fe5cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 40V, Negative-QTOF	splash10-0kmi-3000900000-61d59c48be56bc7acc99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 10V, Negative-QTOF	splash10-001i-0000009000-9ad6ade5eb594203eaef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 20V, Negative-QTOF	splash10-001i-5000289000-8b8be2d60d37740e042b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 40V, Negative-QTOF	splash10-052f-9000072000-3ab7be6e6b07cd6e6b16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 10V, Positive-QTOF	splash10-0a4i-1900133000-3486a30a04b5cf67f6e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 20V, Positive-QTOF	splash10-0aor-8900122000-8d0504614ad21b0aa9e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside L 40V, Positive-QTOF	splash10-07vi-9605140000-2405a8f4dd1b8917e82f	2021-09-23	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

FDB014710

KNApSAcK ID

C00030787

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

14807338

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 Momordicoside L (HMDB0035917)

MOL for HMDB0035917 (Momordicoside L)

3D MOL for HMDB0035917 (Momordicoside L)

3D SDF for HMDB0035917 (Momordicoside L)

3D-SDF for HMDB0035917 (Momordicoside L)

PDB for HMDB0035917 (Momordicoside L)

3D PDB for HMDB0035917 (Momordicoside L)

SMILES for HMDB0035917 (Momordicoside L)

INCHI for HMDB0035917 (Momordicoside L)

Structure for HMDB0035917 (Momordicoside L)

3D Structure for HMDB0035917 (Momordicoside L)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra