Hmdb loader

Showing metabocard for Momordicoside L (HMDB0035917)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:57:55 UTC
Update Date2022-03-07 02:54:42 UTC
HMDB IDHMDB0035917
Secondary Accession Numbers
  • HMDB35917
Metabolite Identification
Common NameMomordicoside L
DescriptionMomordicoside 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
Data?1563862792
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035917 (Momordicoside L)


  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
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    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
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    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0035917 (Momordicoside L)

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
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    8.4581   -1.3633   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
Download

3D SDF for HMDB0035917 (Momordicoside L)


  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

$$$$
Download

3D-SDF for HMDB0035917 (Momordicoside L)

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
Download

PDB for HMDB0035917 (Momordicoside L)

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
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3D PDB for HMDB0035917 (Momordicoside L)

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
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SMILES for HMDB0035917 (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
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INCHI for HMDB0035917 (Momordicoside L)

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+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC36H58O9
Average Molecular Weight634.8403
Monoisotopic Molecular Weight634.408083454
IUPAC Name5-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 Name5-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 Number81348-83-6
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 KeyBOHOBTRHAFBJOW-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCucurbitacins
Direct ParentCucurbitacins
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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point227 - 232 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP3.2ALOGPS
logP2.59ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-0.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity171.4 m³·mol⁻¹ChemAxon
Polarizability72.02 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+244.73231661259
DarkChem[M-H]-233.61231661259
DeepCCS[M-2H]-279.60630932474
DeepCCS[M+Na]+254.47430932474
AllCCS[M+H]+245.932859911
AllCCS[M+H-H2O]+245.132859911
AllCCS[M+NH4]+246.732859911
AllCCS[M+Na]+246.932859911
AllCCS[M-H]-230.632859911
AllCCS[M+Na-2H]-234.932859911
AllCCS[M+HCOO]-239.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.57 minutes32390414
Predicted by Siyang on May 30, 202213.9211 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.39 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid96.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3196.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid145.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid216.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid164.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid197.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid546.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid582.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)200.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1127.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid566.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1369.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid433.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate201.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA180.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Momordicoside LCC(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=O3397.8Standard polar33892256
Momordicoside LCC(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=O4263.1Standard non polar33892256
Momordicoside LCC(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=O4792.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Momordicoside L,1TMS,isomer #1CC(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)CCC12C5046.5Semi standard non polar33892256
Momordicoside L,1TMS,isomer #2CC(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)CCC12C4949.2Semi standard non polar33892256
Momordicoside L,1TMS,isomer #3CC(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)CCC12C4959.6Semi standard non polar33892256
Momordicoside L,1TMS,isomer #4CC(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)CCC12C4949.8Semi standard non polar33892256
Momordicoside L,1TMS,isomer #5CC(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)CCC12C4916.5Semi standard non polar33892256
Momordicoside L,1TMS,isomer #6CC(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)CCC12C4905.5Semi standard non polar33892256
Momordicoside L,2TMS,isomer #1CC(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)CCC12C4945.4Semi standard non polar33892256
Momordicoside L,2TMS,isomer #10CC(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)CCC12C4817.7Semi standard non polar33892256
Momordicoside L,2TMS,isomer #11CC(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)CCC12C4799.4Semi standard non polar33892256
Momordicoside L,2TMS,isomer #12CC(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)CCC12C4753.6Semi standard non polar33892256
Momordicoside L,2TMS,isomer #13CC(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)CCC12C4808.3Semi standard non polar33892256
Momordicoside L,2TMS,isomer #14CC(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)CCC12C4723.6Semi standard non polar33892256
Momordicoside L,2TMS,isomer #15CC(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)CCC12C4707.3Semi standard non polar33892256
Momordicoside L,2TMS,isomer #2CC(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)CCC12C4947.7Semi standard non polar33892256
Momordicoside L,2TMS,isomer #3CC(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)CCC12C4931.8Semi standard non polar33892256
Momordicoside L,2TMS,isomer #4CC(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)CCC12C4902.4Semi standard non polar33892256
Momordicoside L,2TMS,isomer #5CC(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)CCC12C4894.7Semi standard non polar33892256
Momordicoside L,2TMS,isomer #6CC(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)CCC12C4836.2Semi standard non polar33892256
Momordicoside L,2TMS,isomer #7CC(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)CCC12C4826.5Semi standard non polar33892256
Momordicoside L,2TMS,isomer #8CC(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)CCC12C4808.6Semi standard non polar33892256
Momordicoside L,2TMS,isomer #9CC(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)CCC12C4760.6Semi standard non polar33892256
Momordicoside L,3TMS,isomer #1CC(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)CCC12C4838.6Semi standard non polar33892256
Momordicoside L,3TMS,isomer #10CC(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)CCC12C4704.7Semi standard non polar33892256
Momordicoside L,3TMS,isomer #11CC(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)CCC12C4717.9Semi standard non polar33892256
Momordicoside L,3TMS,isomer #12CC(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)CCC12C4688.0Semi standard non polar33892256
Momordicoside L,3TMS,isomer #13CC(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)CCC12C4617.6Semi standard non polar33892256
Momordicoside L,3TMS,isomer #14CC(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)CCC12C4698.8Semi standard non polar33892256
Momordicoside L,3TMS,isomer #15CC(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)CCC12C4597.4Semi standard non polar33892256
Momordicoside L,3TMS,isomer #16CC(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)CCC12C4591.0Semi standard non polar33892256
Momordicoside L,3TMS,isomer #17CC(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)CCC12C4686.8Semi standard non polar33892256
Momordicoside L,3TMS,isomer #18CC(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)CCC12C4587.2Semi standard non polar33892256
Momordicoside L,3TMS,isomer #19CC(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)CCC12C4570.9Semi standard non polar33892256
Momordicoside L,3TMS,isomer #2CC(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)CCC12C4824.6Semi standard non polar33892256
Momordicoside L,3TMS,isomer #20CC(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)CCC12C4578.7Semi standard non polar33892256
Momordicoside L,3TMS,isomer #3CC(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)CCC12C4810.4Semi standard non polar33892256
Momordicoside L,3TMS,isomer #4CC(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)CCC12C4754.4Semi standard non polar33892256
Momordicoside L,3TMS,isomer #5CC(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)CCC12C4804.0Semi standard non polar33892256
Momordicoside L,3TMS,isomer #6CC(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)CCC12C4792.7Semi standard non polar33892256
Momordicoside L,3TMS,isomer #7CC(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)CCC12C4745.4Semi standard non polar33892256
Momordicoside L,3TMS,isomer #8CC(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)CCC12C4797.1Semi standard non polar33892256
Momordicoside L,3TMS,isomer #9CC(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)CCC12C4722.1Semi standard non polar33892256
Momordicoside L,1TBDMS,isomer #1CC(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)CCC12C5265.7Semi standard non polar33892256
Momordicoside L,1TBDMS,isomer #2CC(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)CCC12C5153.9Semi standard non polar33892256
Momordicoside L,1TBDMS,isomer #3CC(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)CCC12C5194.5Semi standard non polar33892256
Momordicoside L,1TBDMS,isomer #4CC(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)CCC12C5180.9Semi standard non polar33892256
Momordicoside L,1TBDMS,isomer #5CC(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)CCC12C5156.5Semi standard non polar33892256
Momordicoside L,1TBDMS,isomer #6CC(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)CCC12C5115.8Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #1CC(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)CCC12C5384.9Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #10CC(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)CCC12C5308.4Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #11CC(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)CCC12C5288.1Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #12CC(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)CCC12C5217.5Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #13CC(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)CCC12C5298.4Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #14CC(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)CCC12C5193.3Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #15CC(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)CCC12C5181.7Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #2CC(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)CCC12C5399.7Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #3CC(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)CCC12C5381.9Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #4CC(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)CCC12C5370.1Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #5CC(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)CCC12C5330.3Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #6CC(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)CCC12C5296.6Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #7CC(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)CCC12C5286.0Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #8CC(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)CCC12C5278.7Semi standard non polar33892256
Momordicoside L,2TBDMS,isomer #9CC(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)CCC12C5210.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-5400129000-e6d04c0ce92d75c864ab2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momordicoside L GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 10V, Positive-QTOFsplash10-0671-0000956000-7ba92f14202e18d9b9f92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 20V, Positive-QTOFsplash10-0a4i-0100910000-2bd61286ac396e064e212016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 40V, Positive-QTOFsplash10-0a4i-1111900000-e24aaf0009f7dcf38d5b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 10V, Negative-QTOFsplash10-0f89-1100719000-1da35cea8a06fd62b5552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 20V, Negative-QTOFsplash10-0uk9-1100901000-9f4df39200b7d55fe5cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 40V, Negative-QTOFsplash10-0kmi-3000900000-61d59c48be56bc7acc992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 10V, Negative-QTOFsplash10-001i-0000009000-9ad6ade5eb594203eaef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 20V, Negative-QTOFsplash10-001i-5000289000-8b8be2d60d37740e042b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 40V, Negative-QTOFsplash10-052f-9000072000-3ab7be6e6b07cd6e6b162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 10V, Positive-QTOFsplash10-0a4i-1900133000-3486a30a04b5cf67f6e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 20V, Positive-QTOFsplash10-0aor-8900122000-8d0504614ad21b0aa9e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordicoside L 40V, Positive-QTOFsplash10-07vi-9605140000-2405a8f4dd1b8917e82f2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014710
KNApSAcK IDC00030787
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14807338
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.