Hmdb loader

Showing metabocard for Medicoside J (HMDB0039293)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:41:56 UTC
Update Date2022-03-07 02:56:09 UTC
HMDB IDHMDB0039293
Secondary Accession Numbers
  • HMDB39293
Metabolite Identification
Common NameMedicoside J
DescriptionMedicoside J belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Medicoside J.
Structure
Data?1563863348
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039293 (Medicoside J)


  Mrv0541 05061310592D          

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M  END
Download

3D MOL for HMDB0039293 (Medicoside J)

HMDB0039293
     RDKit          3D
Medicoside J
157165  0  0  0  0  0  0  0  0999 V2000
    8.8528    0.6221    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928    0.8883    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    0.4561   -0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.8744   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -1.2661   -1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -1.5810   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -0.7693   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -0.8737   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1023   -0.8265    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7455    2.7432   -2.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8840    1.4830    1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039293 (Medicoside J)


  Mrv0541 05061310592D          

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M  END
> <DATABASE_ID>
HMDB0039293

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66)

> <INCHI_KEY>
VHMKOKUNAPLSBJ-UHFFFAOYSA-N

> <FORMULA>
C52H82O23

> <MOLECULAR_WEIGHT>
1075.1937

> <EXACT_MASS>
1074.52468893

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
110.40460431390545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.5613727543333336

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.774770285100958

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.223743908146082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686752349186

> <JCHEM_POLAR_SURFACE_AREA>
370.97000000000014

> <JCHEM_REFRACTIVITY>
252.90560000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039293 (Medicoside J)

HMDB0039293
     RDKit          3D
Medicoside J
157165  0  0  0  0  0  0  0  0999 V2000
    8.8528    0.6221    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928    0.8883    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    0.4561   -0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.8744   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -1.2661   -1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -1.5810   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -0.7693   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -0.8737   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.2317    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    1.3767   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.1975    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.3183    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.8265    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -2.1500    2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -2.4106    3.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -3.2086    2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -2.2933    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8182    1.9793   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1052    0.0405    1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5745   -0.6798   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9425    2.9794   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2475    1.0944   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    0.9152   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874   -0.1039   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -1.4664   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -0.0407   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -0.5653   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    1.3062   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.3846    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.2135   -2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -1.8514   -3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -3.1260   -2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -4.2512   -2.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -3.0262   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -3.9138   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339   -1.6655   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -2.9543   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2268   -0.9857   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3045   -1.7953   -1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760    0.3711   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.2397   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8684    0.9904   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990    0.2091   -1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.8956   -2.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786    2.3444   -2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7455    2.7432   -2.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    2.4297   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8249    1.5119   -0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5282    2.0192   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8840    1.4830    1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315    0.0355    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785    1.5677    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8371    0.1450    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767    2.0156   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -0.9605    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695   -1.4539    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    0.3070   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.2450    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.4504    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -0.8636    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -0.6937    3.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.5634    4.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -2.4101    4.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -3.3876    3.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0587    1.9366    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    1.7718   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.8382    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.2012    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -1.1839   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -2.1661   -4.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -3.2059   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -4.1156   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -3.2173   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663   -4.1928    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -1.7878    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7877   -3.2166   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5962   -0.9013   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5474   -2.3878   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7036    1.0516   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    1.5291   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380    0.4199   -3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944    0.8932   -3.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7779    3.0011   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4345    3.0709   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0681    3.4631   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3022    1.2097   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.8700    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2824    0.5993    1.1169 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
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M  END
Download

PDB for HMDB0039293 (Medicoside J)

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       5.947   8.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.733  11.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.713  11.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.391   6.459   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.390   4.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.696   6.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.735   1.429   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.724   7.999   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.058   7.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.058   2.609   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.724   3.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.389   9.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.057   4.919   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.389   7.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.723   5.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.057   9.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.725   5.689   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.060   7.229   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.614   8.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.612   4.149   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.613   9.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.390   7.229   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.057   7.999   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.059   4.919   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.948   9.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.946   4.919   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.060   5.689   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.058   5.689   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.391   3.379   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.948  11.079   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.945   6.459   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.393   4.919   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.393   3.379   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.279  11.849   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.614  11.849   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.060   2.609   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.946  11.079   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.613  11.079   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.612   7.229   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.059   3.379   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.280  11.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.945   9.539   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.726   3.379   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.722   6.459   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.715   1.429   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.389   6.459   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.723  10.309   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.391   4.919   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.390   5.689   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.724   4.919   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.725   2.609   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.723   7.229   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -19.393   7.999   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -15.392   5.689   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.281   8.769   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.279   4.149   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.281  11.849   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.279   7.229   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -20.727   5.689   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -20.727   2.609   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.279  13.389   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.614  13.389   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -18.060   1.069   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.612  11.849   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -15.232   1.697   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -13.188  -0.018   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -3.389   4.919   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       7.280   9.539   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.722   4.919   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.279   8.769   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -16.726   4.919   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.946  11.849   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.612   8.769   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -15.392   2.609   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.056   7.229   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   47                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8    9   22                                                       
CONECT    9    8   28                                                       
CONECT   10   11   29                                                       
CONECT   11   10   50                                                       
CONECT   12   14   47                                                       
CONECT   13   15   49                                                       
CONECT   14   12   52                                                       
CONECT   15   13   52                                                       
CONECT   16   23   47                                                       
CONECT   17   24   48                                                       
CONECT   18   27   53                                                       
CONECT   19   25   68                                                       
CONECT   20   26   69                                                       
CONECT   21    1   38   70                                                  
CONECT   22    8   23   49                                                  
CONECT   23   16   22   52                                                  
CONECT   24   17   40   54                                                  
CONECT   25   19   30   55                                                  
CONECT   26   20   31   56                                                  
CONECT   27   18   32   71                                                  
CONECT   28    9   48   50                                                  
CONECT   29   10   48   51                                                  
CONECT   30   25   35   57                                                  
CONECT   31   26   39   58                                                  
CONECT   32   27   33   59                                                  
CONECT   33   32   36   60                                                  
CONECT   34   37   38   61                                                  
CONECT   35   30   41   62                                                  
CONECT   36   33   43   63                                                  
CONECT   37   34   42   64                                                  
CONECT   38   21   34   72                                                  
CONECT   39   31   44   73                                                  
CONECT   40   24   51   74                                                  
CONECT   41   35   68   72                                                  
CONECT   42   37   70   73                                                  
CONECT   43   36   71   74                                                  
CONECT   44   39   69   75                                                  
CONECT   45   51   65   66                                                  
CONECT   46   52   67   75                                                  
CONECT   47    2    3   12   16                                             
CONECT   48    4   17   28   29                                             
CONECT   49    5   13   22   50                                             
CONECT   50    6   11   28   49                                             
CONECT   51    7   29   40   45                                             
CONECT   52   14   15   23   46                                             
CONECT   53   18                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   45                                                            
CONECT   66   45                                                            
CONECT   67   46                                                            
CONECT   68   19   41                                                       
CONECT   69   20   44                                                       
CONECT   70   21   42                                                       
CONECT   71   27   43                                                       
CONECT   72   38   41                                                       
CONECT   73   39   42                                                       
CONECT   74   40   43                                                       
CONECT   75   44   46                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  166    0
END
Download

3D PDB for HMDB0039293 (Medicoside J)

COMPND    HMDB0039293
HETATM    1  C1  UNL     1       8.853   0.622   1.502  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.593   0.888   0.061  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.389   0.456  -0.429  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.074  -0.874  -0.115  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.143  -1.266  -1.078  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.901  -1.581  -0.537  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.796  -0.769  -1.152  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.655  -0.874  -0.326  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.990   0.232   0.079  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.392   1.377  -0.286  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.762   0.197   0.966  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.297   0.318   2.370  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.102  -0.827   2.841  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.378  -2.150   2.680  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.586  -2.411   3.943  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.497  -3.209   2.746  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.662  -2.293   1.407  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.141  -1.149   0.670  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.331  -0.936   0.620  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.112  -1.478   1.490  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.597  -1.259   1.439  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.925  -0.021   0.643  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.356   0.353   0.748  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.419   1.380   1.921  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.170  -0.803   1.302  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.638  -0.517   1.410  1.00  0.00           C  
HETATM   27  O5  UNL     1      -8.061  -0.284   2.733  1.00  0.00           O  
HETATM   28  C23 UNL     1      -8.148   0.617   0.598  1.00  0.00           C  
HETATM   29  O6  UNL     1      -9.482   0.431   0.321  1.00  0.00           O  
HETATM   30  C24 UNL     1     -10.320   1.468   0.628  1.00  0.00           C  
HETATM   31  O7  UNL     1     -10.818   1.979  -0.542  1.00  0.00           O  
HETATM   32  C25 UNL     1     -12.115   1.654  -0.855  1.00  0.00           C  
HETATM   33  C26 UNL     1     -12.523   2.091  -2.231  1.00  0.00           C  
HETATM   34  O8  UNL     1     -13.861   1.696  -2.418  1.00  0.00           O  
HETATM   35  C27 UNL     1     -13.096   2.242   0.151  1.00  0.00           C  
HETATM   36  O9  UNL     1     -13.405   3.535  -0.254  1.00  0.00           O  
HETATM   37  C28 UNL     1     -12.412   2.347   1.510  1.00  0.00           C  
HETATM   38  O10 UNL     1     -11.758   3.549   1.672  1.00  0.00           O  
HETATM   39  C29 UNL     1     -11.373   1.215   1.620  1.00  0.00           C  
HETATM   40  O11 UNL     1     -12.105   0.040   1.436  1.00  0.00           O  
HETATM   41  C30 UNL     1      -7.418   0.562  -0.726  1.00  0.00           C  
HETATM   42  C31 UNL     1      -7.574  -0.680  -1.477  1.00  0.00           C  
HETATM   43  C32 UNL     1      -8.017   1.669  -1.562  1.00  0.00           C  
HETATM   44  O12 UNL     1      -8.580   1.436  -2.644  1.00  0.00           O  
HETATM   45  O13 UNL     1      -7.942   2.979  -1.121  1.00  0.00           O  
HETATM   46  C33 UNL     1      -5.987   1.008  -0.423  1.00  0.00           C  
HETATM   47  C34 UNL     1      -5.248   1.094  -1.697  1.00  0.00           C  
HETATM   48  C35 UNL     1      -3.770   0.915  -1.672  1.00  0.00           C  
HETATM   49  C36 UNL     1      -3.287  -0.104  -0.698  1.00  0.00           C  
HETATM   50  C37 UNL     1      -3.566  -1.466  -1.368  1.00  0.00           C  
HETATM   51  C38 UNL     1      -1.784  -0.041  -0.513  1.00  0.00           C  
HETATM   52  C39 UNL     1      -1.092  -0.565  -1.780  1.00  0.00           C  
HETATM   53  C40 UNL     1      -1.219   1.306  -0.240  1.00  0.00           C  
HETATM   54  C41 UNL     1      -0.067   1.385   0.684  1.00  0.00           C  
HETATM   55  O14 UNL     1       3.454  -1.213  -2.438  1.00  0.00           O  
HETATM   56  C42 UNL     1       4.487  -1.851  -3.106  1.00  0.00           C  
HETATM   57  C43 UNL     1       4.909  -3.126  -2.391  1.00  0.00           C  
HETATM   58  O15 UNL     1       4.348  -4.251  -2.984  1.00  0.00           O  
HETATM   59  C44 UNL     1       4.597  -3.026  -0.911  1.00  0.00           C  
HETATM   60  O16 UNL     1       5.311  -3.914  -0.134  1.00  0.00           O  
HETATM   61  C45 UNL     1       8.334  -1.665  -0.318  1.00  0.00           C  
HETATM   62  O17 UNL     1       8.134  -2.954  -0.792  1.00  0.00           O  
HETATM   63  C46 UNL     1       9.227  -0.986  -1.371  1.00  0.00           C  
HETATM   64  O18 UNL     1      10.305  -1.795  -1.607  1.00  0.00           O  
HETATM   65  C47 UNL     1       9.676   0.371  -0.866  1.00  0.00           C  
HETATM   66  O19 UNL     1      10.908   0.240  -0.274  1.00  0.00           O  
HETATM   67  C48 UNL     1      11.868   0.990  -0.922  1.00  0.00           C  
HETATM   68  O20 UNL     1      12.899   0.209  -1.470  1.00  0.00           O  
HETATM   69  C49 UNL     1      13.340   0.896  -2.626  1.00  0.00           C  
HETATM   70  C50 UNL     1      13.579   2.344  -2.244  1.00  0.00           C  
HETATM   71  O21 UNL     1      14.746   2.743  -2.893  1.00  0.00           O  
HETATM   72  C51 UNL     1      13.811   2.430  -0.738  1.00  0.00           C  
HETATM   73  O22 UNL     1      14.825   1.512  -0.448  1.00  0.00           O  
HETATM   74  C52 UNL     1      12.528   2.019  -0.044  1.00  0.00           C  
HETATM   75  O23 UNL     1      12.884   1.483   1.199  1.00  0.00           O  
HETATM   76  H1  UNL     1       8.031   0.036   1.933  1.00  0.00           H  
HETATM   77  H2  UNL     1       8.878   1.568   2.122  1.00  0.00           H  
HETATM   78  H3  UNL     1       9.837   0.145   1.694  1.00  0.00           H  
HETATM   79  H4  UNL     1       8.577   2.016  -0.050  1.00  0.00           H  
HETATM   80  H5  UNL     1       6.630  -0.961   0.878  1.00  0.00           H  
HETATM   81  H6  UNL     1       4.869  -1.454   0.554  1.00  0.00           H  
HETATM   82  H7  UNL     1       4.015   0.307  -1.285  1.00  0.00           H  
HETATM   83  H8  UNL     1       1.884   1.245   2.433  1.00  0.00           H  
HETATM   84  H9  UNL     1       0.407   0.450   3.050  1.00  0.00           H  
HETATM   85  H10 UNL     1       3.114  -0.864   2.381  1.00  0.00           H  
HETATM   86  H11 UNL     1       2.280  -0.694   3.930  1.00  0.00           H  
HETATM   87  H12 UNL     1      -0.114  -1.563   4.194  1.00  0.00           H  
HETATM   88  H13 UNL     1       1.319  -2.410   4.800  1.00  0.00           H  
HETATM   89  H14 UNL     1       0.108  -3.388   3.956  1.00  0.00           H  
HETATM   90  H15 UNL     1       2.146  -4.198   2.457  1.00  0.00           H  
HETATM   91  H16 UNL     1       3.312  -2.798   2.088  1.00  0.00           H  
HETATM   92  H17 UNL     1       2.944  -3.190   3.774  1.00  0.00           H  
HETATM   93  H18 UNL     1      -0.123  -3.075   1.535  1.00  0.00           H  
HETATM   94  H19 UNL     1       1.395  -2.848   0.719  1.00  0.00           H  
HETATM   95  H20 UNL     1       0.398  -1.350  -0.422  1.00  0.00           H  
HETATM   96  H21 UNL     1      -1.683  -2.106   2.281  1.00  0.00           H  
HETATM   97  H22 UNL     1      -4.040  -2.183   1.105  1.00  0.00           H  
HETATM   98  H23 UNL     1      -3.908  -1.051   2.504  1.00  0.00           H  
HETATM   99  H24 UNL     1      -3.319   0.786   1.173  1.00  0.00           H  
HETATM  100  H25 UNL     1      -6.163   1.129   2.666  1.00  0.00           H  
HETATM  101  H26 UNL     1      -4.457   1.486   2.426  1.00  0.00           H  
HETATM  102  H27 UNL     1      -5.675   2.393   1.528  1.00  0.00           H  
HETATM  103  H28 UNL     1      -5.848  -0.936   2.380  1.00  0.00           H  
HETATM  104  H29 UNL     1      -6.021  -1.762   0.836  1.00  0.00           H  
HETATM  105  H30 UNL     1      -8.231  -1.428   1.092  1.00  0.00           H  
HETATM  106  H31 UNL     1      -8.498  -1.067   3.134  1.00  0.00           H  
HETATM  107  H32 UNL     1      -7.880   1.561   1.063  1.00  0.00           H  
HETATM  108  H33 UNL     1      -9.649   2.280   1.056  1.00  0.00           H  
HETATM  109  H34 UNL     1     -12.222   0.555  -0.815  1.00  0.00           H  
HETATM  110  H35 UNL     1     -11.934   1.619  -3.031  1.00  0.00           H  
HETATM  111  H36 UNL     1     -12.525   3.210  -2.332  1.00  0.00           H  
HETATM  112  H37 UNL     1     -14.151   1.076  -1.694  1.00  0.00           H  
HETATM  113  H38 UNL     1     -14.006   1.655   0.277  1.00  0.00           H  
HETATM  114  H39 UNL     1     -12.603   4.140  -0.176  1.00  0.00           H  
HETATM  115  H40 UNL     1     -13.129   2.204   2.319  1.00  0.00           H  
HETATM  116  H41 UNL     1     -11.198   3.512   2.462  1.00  0.00           H  
HETATM  117  H42 UNL     1     -11.031   1.308   2.686  1.00  0.00           H  
HETATM  118  H43 UNL     1     -11.468  -0.717   1.382  1.00  0.00           H  
HETATM  119  H44 UNL     1      -7.656  -0.467  -2.584  1.00  0.00           H  
HETATM  120  H45 UNL     1      -6.870  -1.485  -1.370  1.00  0.00           H  
HETATM  121  H46 UNL     1      -8.598  -1.104  -1.242  1.00  0.00           H  
HETATM  122  H47 UNL     1      -7.843   3.267  -0.169  1.00  0.00           H  
HETATM  123  H48 UNL     1      -6.167   2.107  -0.155  1.00  0.00           H  
HETATM  124  H49 UNL     1      -5.646   0.265  -2.363  1.00  0.00           H  
HETATM  125  H50 UNL     1      -5.514   2.015  -2.288  1.00  0.00           H  
HETATM  126  H51 UNL     1      -3.424   0.703  -2.719  1.00  0.00           H  
HETATM  127  H52 UNL     1      -3.327   1.906  -1.440  1.00  0.00           H  
HETATM  128  H53 UNL     1      -4.565  -1.799  -1.031  1.00  0.00           H  
HETATM  129  H54 UNL     1      -2.771  -2.199  -1.133  1.00  0.00           H  
HETATM  130  H55 UNL     1      -3.613  -1.377  -2.459  1.00  0.00           H  
HETATM  131  H56 UNL     1      -0.962  -1.638  -1.805  1.00  0.00           H  
HETATM  132  H57 UNL     1      -1.638  -0.177  -2.691  1.00  0.00           H  
HETATM  133  H58 UNL     1      -0.104  -0.076  -1.866  1.00  0.00           H  
HETATM  134  H59 UNL     1      -2.059   1.937   0.119  1.00  0.00           H  
HETATM  135  H60 UNL     1      -0.955   1.772  -1.234  1.00  0.00           H  
HETATM  136  H61 UNL     1      -0.432   1.838   1.653  1.00  0.00           H  
HETATM  137  H62 UNL     1       0.616   2.201   0.309  1.00  0.00           H  
HETATM  138  H63 UNL     1       5.347  -1.184  -3.316  1.00  0.00           H  
HETATM  139  H64 UNL     1       4.083  -2.166  -4.089  1.00  0.00           H  
HETATM  140  H65 UNL     1       6.006  -3.206  -2.493  1.00  0.00           H  
HETATM  141  H66 UNL     1       3.390  -4.116  -3.219  1.00  0.00           H  
HETATM  142  H67 UNL     1       3.518  -3.217  -0.713  1.00  0.00           H  
HETATM  143  H68 UNL     1       4.766  -4.193   0.645  1.00  0.00           H  
HETATM  144  H69 UNL     1       8.909  -1.788   0.637  1.00  0.00           H  
HETATM  145  H70 UNL     1       8.788  -3.217  -1.486  1.00  0.00           H  
HETATM  146  H71 UNL     1       8.596  -0.901  -2.295  1.00  0.00           H  
HETATM  147  H72 UNL     1      10.547  -2.388  -0.877  1.00  0.00           H  
HETATM  148  H73 UNL     1       9.704   1.052  -1.743  1.00  0.00           H  
HETATM  149  H74 UNL     1      11.367   1.529  -1.765  1.00  0.00           H  
HETATM  150  H75 UNL     1      14.238   0.420  -3.065  1.00  0.00           H  
HETATM  151  H76 UNL     1      12.494   0.893  -3.342  1.00  0.00           H  
HETATM  152  H77 UNL     1      12.778   3.001  -2.579  1.00  0.00           H  
HETATM  153  H78 UNL     1      15.434   3.071  -2.257  1.00  0.00           H  
HETATM  154  H79 UNL     1      14.068   3.463  -0.499  1.00  0.00           H  
HETATM  155  H80 UNL     1      15.302   1.210  -1.271  1.00  0.00           H  
HETATM  156  H81 UNL     1      11.841   2.870   0.081  1.00  0.00           H  
HETATM  157  H82 UNL     1      13.282   0.599   1.117  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   65   79
CONECT    3    4
CONECT    4    5   61   80
CONECT    5    6
CONECT    6    7   59   81
CONECT    7    8   55   82
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   18   54
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   16   17
CONECT   15   87   88   89
CONECT   16   90   91   92
CONECT   17   18   93   94
CONECT   18   19   95
CONECT   19   20   20   51
CONECT   20   21   96
CONECT   21   22   97   98
CONECT   22   23   49   99
CONECT   23   24   25   46
CONECT   24  100  101  102
CONECT   25   26  103  104
CONECT   26   27   28  105
CONECT   27  106
CONECT   28   29   41  107
CONECT   29   30
CONECT   30   31   39  108
CONECT   31   32
CONECT   32   33   35  109
CONECT   33   34  110  111
CONECT   34  112
CONECT   35   36   37  113
CONECT   36  114
CONECT   37   38   39  115
CONECT   38  116
CONECT   39   40  117
CONECT   40  118
CONECT   41   42   43   46
CONECT   42  119  120  121
CONECT   43   44   44   45
CONECT   45  122
CONECT   46   47  123
CONECT   47   48  124  125
CONECT   48   49  126  127
CONECT   49   50   51
CONECT   50  128  129  130
CONECT   51   52   53
CONECT   52  131  132  133
CONECT   53   54  134  135
CONECT   54  136  137
CONECT   55   56
CONECT   56   57  138  139
CONECT   57   58   59  140
CONECT   58  141
CONECT   59   60  142
CONECT   60  143
CONECT   61   62   63  144
CONECT   62  145
CONECT   63   64   65  146
CONECT   64  147
CONECT   65   66  148
CONECT   66   67
CONECT   67   68   74  149
CONECT   68   69
CONECT   69   70  150  151
CONECT   70   71   72  152
CONECT   71  153
CONECT   72   73   74  154
CONECT   73  155
CONECT   74   75  156
CONECT   75  157
END
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SMILES for HMDB0039293 (Medicoside J)

CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O
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INCHI for HMDB0039293 (Medicoside J)

InChI=1S/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylateGenerator
Medicagenate 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] esterGenerator
Chemical FormulaC52H82O23
Average Molecular Weight1075.1937
Monoisotopic Molecular Weight1074.52468893
IUPAC Name8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
Traditional Name8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CAS Registry Number120039-30-7
SMILES
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66)
InChI KeyVHMKOKUNAPLSBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • 12-hydroxysteroid
  • 15-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.29 g/LALOGPS
logP0.41ALOGPS
logP-0.56ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area370.97 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity252.91 m³·mol⁻¹ChemAxon
Polarizability110.4 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-346.83630932474
DeepCCS[M+Na]+320.85630932474
AllCCS[M+H]+316.832859911
AllCCS[M+H-H2O]+317.332859911
AllCCS[M+NH4]+316.332859911
AllCCS[M+Na]+316.232859911
AllCCS[M-H]-275.832859911
AllCCS[M+Na-2H]-281.932859911
AllCCS[M+HCOO]-288.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 10V, Positive-QTOFsplash10-002b-4110119524-e13af2af52333b1654152015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 20V, Positive-QTOFsplash10-004j-0200219723-544143d85e33ede292de2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 40V, Positive-QTOFsplash10-003s-1610239711-719fc2e7a197ee23d73f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 10V, Negative-QTOFsplash10-06tb-9330016302-f193a4b8eac09dc644b52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 20V, Negative-QTOFsplash10-002b-8960107613-4c3ff4d67a4d4f64978b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 40V, Negative-QTOFsplash10-01ot-3930004300-60b40abc2b3f69f6b4df2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 10V, Positive-QTOFsplash10-004i-6000002901-77d0ceb1a4ff72154f162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 20V, Positive-QTOFsplash10-00p1-1100219700-5fe9c9268f6d609cb3722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 40V, Positive-QTOFsplash10-00l2-4920113000-4071dd6250cd8f4e19e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 10V, Negative-QTOFsplash10-03di-4000109102-1399d70c5d5c432bfb3f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 20V, Negative-QTOFsplash10-004j-9800000522-265692880ab4b30cf1032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside J 40V, Negative-QTOFsplash10-01p2-3900507100-187dc4eacb5251e6a33a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB018838
KNApSAcK IDC00056415
Chemspider ID24785673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14779974
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.