Hmdb loader

Showing metabocard for Medicoside C (HMDB0034547)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:25:03 UTC
Update Date2022-03-07 02:54:08 UTC
HMDB IDHMDB0034547
Secondary Accession Numbers
  • HMDB34547
Metabolite Identification
Common NameMedicoside C
DescriptionMedicoside C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Medicoside C.
Structure
Data?1563862579
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034547 (Medicoside C)


  Mrv0541 05061307542D          

 63 70  0  0  0  0            999 V2000
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   12.9624    5.5717    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 HMDB0034547 (Medicoside C)

HMDB0034547
     RDKit          3D
Medicoside C
137144  0  0  0  0  0  0  0  0999 V2000
   -9.9315    3.7537    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1260    3.0593   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9717    4.1038   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450    1.9095   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8138    0.6100   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4769    0.4519    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.7139    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5114    1.6158    2.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9721   -3.5211   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -2.1256   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -1.7390   -4.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    0.0063   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.1683   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.3464   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200    0.6081    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654   -2.2007    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838   -3.2027    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -3.6133    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649   -5.1007    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635   -0.9105    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0725   -2.7891    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -0.6575   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8486   -2.1240   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518    0.2940   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643    1.8480   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    3.5178   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0121    3.4812   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834    5.0315    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9162    5.9907   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514    5.2801    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695    3.4102    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    3.8941   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426    3.2996    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -2.5739    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -3.7689    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -3.9429    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -4.1327   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -3.8391   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -3.3949   -2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.5493   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -3.3688    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -2.3648    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -0.6425    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -2.0596    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -2.0689   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -1.8066   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -2.9583   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8205    1.2374   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5357    3.0659    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9389    3.2942   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63137  1  0
M  END
Download

3D SDF for HMDB0034547 (Medicoside C)


  Mrv0541 05061307542D          

 63 70  0  0  0  0            999 V2000
   11.9018    5.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9624    5.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1466    4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7176    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1466    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7176    4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -3.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6149    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0032    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7176    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -3.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1466    2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321    4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0032    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971   -0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -4.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584    2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -4.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    0.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -2.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -2.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1466    2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    3.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019    2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    0.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -1.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 22  7  2  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 27  9  1  0  0  0  0
 28  8  1  0  0  0  0
 29 10  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 41  1  1  0  0  0  0
 41  2  1  0  0  0  0
 41 13  1  0  0  0  0
 41 17  1  0  0  0  0
 42  3  1  0  0  0  0
 42 11  1  0  0  0  0
 42 27  1  0  0  0  0
 42 28  1  0  0  0  0
 43  4  1  0  0  0  0
 43 21  1  0  0  0  0
 43 27  1  0  0  0  0
 43 29  1  0  0  0  0
 44  5  1  0  0  0  0
 44 14  1  0  0  0  0
 44 22  1  0  0  0  0
 45  6  1  0  0  0  0
 45 12  1  0  0  0  0
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 45 44  1  0  0  0  0
 46 15  1  0  0  0  0
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 47 18  1  0  0  0  0
 48 21  1  0  0  0  0
 49 24  1  0  0  0  0
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 51 30  1  0  0  0  0
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 53 32  1  0  0  0  0
 54 33  1  0  0  0  0
 55 34  1  0  0  0  0
 56 40  2  0  0  0  0
 57 40  1  0  0  0  0
 58 19  1  0  0  0  0
 58 37  1  0  0  0  0
 59 20  1  0  0  0  0
 59 38  1  0  0  0  0
 60 26  1  0  0  0  0
 60 39  1  0  0  0  0
 61 29  1  0  0  0  0
 61 38  1  0  0  0  0
 62 36  1  0  0  0  0
 62 37  1  0  0  0  0
 63 35  1  0  0  0  0
 63 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034547

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)

> <INCHI_KEY>
NMFXQSHZSKXLRM-UHFFFAOYSA-N

> <FORMULA>
C46H74O17

> <MOLECULAR_WEIGHT>
899.0696

> <EXACT_MASS>
898.492600942

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
96.15385091306666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.2622252236666662

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.040354396218396

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259170617311

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826167303

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
220.71410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034547 (Medicoside C)

HMDB0034547
     RDKit          3D
Medicoside C
137144  0  0  0  0  0  0  0  0999 V2000
   -9.9315    3.7537    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1260    3.0593   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9717    4.1038   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450    1.9095   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8138    0.6100   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034547 (Medicoside C)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      22.217  10.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.196  10.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.538   5.371   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.194   0.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.539   3.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.172   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.206   6.911   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.872   6.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.872   1.521   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.871   3.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.205   4.601   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.206   2.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.540   8.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.873   3.831   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.540   6.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.207   4.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.873   8.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.535  -0.019   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.536  -6.949   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.870   4.601   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.214   0.341   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.539   6.141   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.873   6.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.870  -7.719   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.536   3.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.869  -0.789   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.538   2.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.872   4.601   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.871   2.291   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.204  -6.949   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.536   2.291   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.869  -2.329   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.203  -3.099   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.204  -5.409   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.870   1.521   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.536  -2.329   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.870  -4.639   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.203   2.291   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.536  -0.789   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.540   5.371   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.207   9.221   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.538   3.831   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.205   1.521   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.539   4.601   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.206   3.831   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.207   6.141   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.535   1.521   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.741  -1.106   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.870  -9.259   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.202   4.601   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.537  -7.719   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.203   1.521   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.535  -3.099   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.202  -4.639   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.537  -4.639   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      24.540   3.831   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      25.874   6.141   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.536  -5.409   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.204   3.831   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.202  -0.019   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.537   1.521   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.870  -3.099   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.870  -0.019   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7    8   22                                                       
CONECT    8    7   28                                                       
CONECT    9   12   27                                                       
CONECT   10   11   29                                                       
CONECT   11   10   42                                                       
CONECT   12    9   45                                                       
CONECT   13   15   41                                                       
CONECT   14   16   44                                                       
CONECT   15   13   46                                                       
CONECT   16   14   46                                                       
CONECT   17   23   41                                                       
CONECT   18   26   47                                                       
CONECT   19   24   58                                                       
CONECT   20   25   59                                                       
CONECT   21   43   48                                                       
CONECT   22    7   23   44                                                  
CONECT   23   17   22   46                                                  
CONECT   24   19   30   49                                                  
CONECT   25   20   31   50                                                  
CONECT   26   18   32   60                                                  
CONECT   27    9   42   43                                                  
CONECT   28    8   42   45                                                  
CONECT   29   10   43   61                                                  
CONECT   30   24   34   51                                                  
CONECT   31   25   35   52                                                  
CONECT   32   26   33   53                                                  
CONECT   33   32   36   54                                                  
CONECT   34   30   37   55                                                  
CONECT   35   31   38   63                                                  
CONECT   36   33   39   62                                                  
CONECT   37   34   58   62                                                  
CONECT   38   35   59   61                                                  
CONECT   39   36   60   63                                                  
CONECT   40   46   56   57                                                  
CONECT   41    1    2   13   17                                             
CONECT   42    3   11   27   28                                             
CONECT   43    4   21   27   29                                             
CONECT   44    5   14   22   45                                             
CONECT   45    6   12   28   44                                             
CONECT   46   15   16   23   40                                             
CONECT   47   18                                                            
CONECT   48   21                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   40                                                            
CONECT   57   40                                                            
CONECT   58   19   37                                                       
CONECT   59   20   38                                                       
CONECT   60   26   39                                                       
CONECT   61   29   38                                                       
CONECT   62   36   37                                                       
CONECT   63   35   39                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END
Download

3D PDB for HMDB0034547 (Medicoside C)

COMPND    HMDB0034547
HETATM    1  C1  UNL     1      -9.931   3.754   0.831  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.126   3.059  -0.243  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.972   4.104  -1.362  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.845   1.909  -0.849  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.814   0.610  -0.116  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.477   0.452   0.643  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.842   0.714   2.016  1.00  0.00           C  
HETATM    8  O1  UNL     1      -8.511   1.616   2.793  1.00  0.00           O  
HETATM    9  O2  UNL     1      -9.738  -0.215   2.597  1.00  0.00           O  
HETATM   10  C8  UNL     1      -7.944  -0.982   0.457  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.680  -1.144   1.211  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.571  -0.175   0.882  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.273   0.606   2.134  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.112   0.784  -0.124  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.325   1.157  -1.117  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.928   0.745  -1.390  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.339   0.063  -0.196  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.974  -0.495  -0.417  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.609  -0.411  -1.901  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.010   0.510   0.233  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.411   0.156   0.075  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.767  -1.272   0.311  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.859  -1.543  -0.551  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.045  -1.690   0.098  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.593  -2.927  -0.177  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.880  -3.201  -1.477  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.557  -2.145  -2.273  1.00  0.00           C  
HETATM   28  O5  UNL     1       4.316  -2.373  -3.626  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.973  -0.764  -1.961  1.00  0.00           C  
HETATM   30  O6  UNL     1       2.700  -0.746  -2.464  1.00  0.00           O  
HETATM   31  C25 UNL     1       4.043  -0.655  -0.448  1.00  0.00           C  
HETATM   32  O7  UNL     1       5.301  -1.173  -0.099  1.00  0.00           O  
HETATM   33  C26 UNL     1       6.077  -0.337   0.649  1.00  0.00           C  
HETATM   34  O8  UNL     1       6.261  -0.908   1.894  1.00  0.00           O  
HETATM   35  C27 UNL     1       7.105  -1.981   1.941  1.00  0.00           C  
HETATM   36  C28 UNL     1       6.566  -3.249   1.351  1.00  0.00           C  
HETATM   37  O9  UNL     1       7.578  -4.227   1.500  1.00  0.00           O  
HETATM   38  C29 UNL     1       8.502  -1.684   1.408  1.00  0.00           C  
HETATM   39  O10 UNL     1       9.245  -2.842   1.413  1.00  0.00           O  
HETATM   40  C30 UNL     1       8.378  -1.119   0.034  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.141  -2.074  -0.941  1.00  0.00           O  
HETATM   42  C31 UNL     1       7.388   0.026  -0.006  1.00  0.00           C  
HETATM   43  O12 UNL     1       7.990   1.092   0.655  1.00  0.00           O  
HETATM   44  C32 UNL     1       8.233   2.156  -0.208  1.00  0.00           C  
HETATM   45  O13 UNL     1       9.612   2.314  -0.347  1.00  0.00           O  
HETATM   46  C33 UNL     1       9.929   3.508  -0.991  1.00  0.00           C  
HETATM   47  C34 UNL     1       9.651   4.710  -0.148  1.00  0.00           C  
HETATM   48  O14 UNL     1       9.180   5.735  -0.964  1.00  0.00           O  
HETATM   49  C35 UNL     1       8.578   4.355   0.855  1.00  0.00           C  
HETATM   50  O15 UNL     1       9.168   3.725   1.959  1.00  0.00           O  
HETATM   51  C36 UNL     1       7.568   3.409   0.264  1.00  0.00           C  
HETATM   52  O16 UNL     1       6.583   3.113   1.184  1.00  0.00           O  
HETATM   53  C37 UNL     1      -0.271  -2.294   0.136  1.00  0.00           C  
HETATM   54  C38 UNL     1      -0.125  -3.186   1.408  1.00  0.00           C  
HETATM   55  C39 UNL     1       0.144  -3.299  -0.954  1.00  0.00           C  
HETATM   56  O17 UNL     1       0.357  -2.752  -2.180  1.00  0.00           O  
HETATM   57  C40 UNL     1      -1.704  -1.881   0.029  1.00  0.00           C  
HETATM   58  C41 UNL     1      -2.483  -2.338   1.239  1.00  0.00           C  
HETATM   59  C42 UNL     1      -3.661  -1.472   1.591  1.00  0.00           C  
HETATM   60  C43 UNL     1      -4.340  -0.889   0.373  1.00  0.00           C  
HETATM   61  C44 UNL     1      -4.675  -1.968  -0.628  1.00  0.00           C  
HETATM   62  C45 UNL     1      -7.507   1.296  -0.066  1.00  0.00           C  
HETATM   63  C46 UNL     1      -7.701   2.731   0.232  1.00  0.00           C  
HETATM   64  H1  UNL     1     -10.767   3.074   1.173  1.00  0.00           H  
HETATM   65  H2  UNL     1      -9.297   4.062   1.701  1.00  0.00           H  
HETATM   66  H3  UNL     1     -10.435   4.676   0.476  1.00  0.00           H  
HETATM   67  H4  UNL     1      -8.761   5.070  -0.843  1.00  0.00           H  
HETATM   68  H5  UNL     1      -9.938   4.224  -1.880  1.00  0.00           H  
HETATM   69  H6  UNL     1      -8.143   3.815  -2.043  1.00  0.00           H  
HETATM   70  H7  UNL     1      -9.616   1.788  -1.950  1.00  0.00           H  
HETATM   71  H8  UNL     1     -10.936   2.219  -0.870  1.00  0.00           H  
HETATM   72  H9  UNL     1     -10.681   0.423   0.516  1.00  0.00           H  
HETATM   73  H10 UNL     1      -9.834  -0.198  -0.907  1.00  0.00           H  
HETATM   74  H11 UNL     1     -10.281  -0.858   2.042  1.00  0.00           H  
HETATM   75  H12 UNL     1      -8.676  -1.695   0.890  1.00  0.00           H  
HETATM   76  H13 UNL     1      -7.935  -1.140  -0.614  1.00  0.00           H  
HETATM   77  H14 UNL     1      -6.966  -1.092   2.307  1.00  0.00           H  
HETATM   78  H15 UNL     1      -6.352  -2.219   1.101  1.00  0.00           H  
HETATM   79  H16 UNL     1      -5.646   0.082   3.051  1.00  0.00           H  
HETATM   80  H17 UNL     1      -5.922   1.539   2.116  1.00  0.00           H  
HETATM   81  H18 UNL     1      -4.279   1.017   2.248  1.00  0.00           H  
HETATM   82  H19 UNL     1      -5.815   1.884  -1.827  1.00  0.00           H  
HETATM   83  H20 UNL     1      -3.396   1.712  -1.626  1.00  0.00           H  
HETATM   84  H21 UNL     1      -4.004   0.091  -2.289  1.00  0.00           H  
HETATM   85  H22 UNL     1      -3.293   0.909   0.559  1.00  0.00           H  
HETATM   86  H23 UNL     1      -1.934  -1.302  -2.469  1.00  0.00           H  
HETATM   87  H24 UNL     1      -2.064   0.457  -2.417  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.523  -0.252  -2.055  1.00  0.00           H  
HETATM   89  H26 UNL     1      -1.200   1.493  -0.235  1.00  0.00           H  
HETATM   90  H27 UNL     1      -1.302   0.545   1.299  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.875   0.549  -0.875  1.00  0.00           H  
HETATM   92  H29 UNL     1       0.953   0.799   0.842  1.00  0.00           H  
HETATM   93  H30 UNL     1       1.265  -1.293   1.336  1.00  0.00           H  
HETATM   94  H31 UNL     1       2.967  -1.585   1.205  1.00  0.00           H  
HETATM   95  H32 UNL     1       4.534  -4.105  -1.483  1.00  0.00           H  
HETATM   96  H33 UNL     1       2.972  -3.521  -2.062  1.00  0.00           H  
HETATM   97  H34 UNL     1       5.664  -2.126  -2.139  1.00  0.00           H  
HETATM   98  H35 UNL     1       4.808  -1.739  -4.206  1.00  0.00           H  
HETATM   99  H36 UNL     1       4.562   0.006  -2.465  1.00  0.00           H  
HETATM  100  H37 UNL     1       2.417   0.168  -2.694  1.00  0.00           H  
HETATM  101  H38 UNL     1       3.857   0.346  -0.071  1.00  0.00           H  
HETATM  102  H39 UNL     1       5.520   0.608   0.817  1.00  0.00           H  
HETATM  103  H40 UNL     1       7.265  -2.201   3.039  1.00  0.00           H  
HETATM  104  H41 UNL     1       6.384  -3.203   0.263  1.00  0.00           H  
HETATM  105  H42 UNL     1       5.701  -3.613   1.928  1.00  0.00           H  
HETATM  106  H43 UNL     1       7.265  -5.101   1.103  1.00  0.00           H  
HETATM  107  H44 UNL     1       8.963  -0.910   2.068  1.00  0.00           H  
HETATM  108  H45 UNL     1      10.073  -2.789   0.897  1.00  0.00           H  
HETATM  109  H46 UNL     1       9.378  -0.658  -0.221  1.00  0.00           H  
HETATM  110  H47 UNL     1       8.849  -2.124  -1.631  1.00  0.00           H  
HETATM  111  H48 UNL     1       7.252   0.294  -1.053  1.00  0.00           H  
HETATM  112  H49 UNL     1       7.864   1.848  -1.217  1.00  0.00           H  
HETATM  113  H50 UNL     1       9.362   3.518  -1.951  1.00  0.00           H  
HETATM  114  H51 UNL     1      11.012   3.481  -1.225  1.00  0.00           H  
HETATM  115  H52 UNL     1      10.583   5.031   0.347  1.00  0.00           H  
HETATM  116  H53 UNL     1       9.916   5.991  -1.584  1.00  0.00           H  
HETATM  117  H54 UNL     1       8.051   5.280   1.221  1.00  0.00           H  
HETATM  118  H55 UNL     1      10.069   3.410   1.730  1.00  0.00           H  
HETATM  119  H56 UNL     1       7.111   3.894  -0.644  1.00  0.00           H  
HETATM  120  H57 UNL     1       6.943   3.300   2.091  1.00  0.00           H  
HETATM  121  H58 UNL     1       0.091  -2.574   2.297  1.00  0.00           H  
HETATM  122  H59 UNL     1       0.845  -3.769   1.274  1.00  0.00           H  
HETATM  123  H60 UNL     1      -0.886  -3.943   1.478  1.00  0.00           H  
HETATM  124  H61 UNL     1      -0.629  -4.133  -0.981  1.00  0.00           H  
HETATM  125  H62 UNL     1       1.065  -3.839  -0.650  1.00  0.00           H  
HETATM  126  H63 UNL     1       0.051  -3.395  -2.871  1.00  0.00           H  
HETATM  127  H64 UNL     1      -2.105  -2.549  -0.798  1.00  0.00           H  
HETATM  128  H65 UNL     1      -2.887  -3.369   1.141  1.00  0.00           H  
HETATM  129  H66 UNL     1      -1.866  -2.365   2.173  1.00  0.00           H  
HETATM  130  H67 UNL     1      -3.246  -0.642   2.198  1.00  0.00           H  
HETATM  131  H68 UNL     1      -4.422  -2.060   2.137  1.00  0.00           H  
HETATM  132  H69 UNL     1      -5.753  -2.069  -0.834  1.00  0.00           H  
HETATM  133  H70 UNL     1      -4.211  -1.807  -1.623  1.00  0.00           H  
HETATM  134  H71 UNL     1      -4.383  -2.958  -0.176  1.00  0.00           H  
HETATM  135  H72 UNL     1      -7.820   1.237  -1.175  1.00  0.00           H  
HETATM  136  H73 UNL     1      -7.536   3.066   1.254  1.00  0.00           H  
HETATM  137  H74 UNL     1      -6.939   3.294  -0.386  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4   63
CONECT    3   67   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   10   62
CONECT    7    8    8    9
CONECT    9   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   14   60
CONECT   13   79   80   81
CONECT   14   15   15   62
CONECT   15   16   82
CONECT   16   17   83   84
CONECT   17   18   60   85
CONECT   18   19   20   57
CONECT   19   86   87   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   53   93
CONECT   23   24
CONECT   24   25   31   94
CONECT   25   26
CONECT   26   27   95   96
CONECT   27   28   29   97
CONECT   28   98
CONECT   29   30   31   99
CONECT   30  100
CONECT   31   32  101
CONECT   32   33
CONECT   33   34   42  102
CONECT   34   35
CONECT   35   36   38  103
CONECT   36   37  104  105
CONECT   37  106
CONECT   38   39   40  107
CONECT   39  108
CONECT   40   41   42  109
CONECT   41  110
CONECT   42   43  111
CONECT   43   44
CONECT   44   45   51  112
CONECT   45   46
CONECT   46   47  113  114
CONECT   47   48   49  115
CONECT   48  116
CONECT   49   50   51  117
CONECT   50  118
CONECT   51   52  119
CONECT   52  120
CONECT   53   54   55   57
CONECT   54  121  122  123
CONECT   55   56  124  125
CONECT   56  126
CONECT   57   58  127
CONECT   58   59  128  129
CONECT   59   60  130  131
CONECT   60   61
CONECT   61  132  133  134
CONECT   62   63  135
CONECT   63  136  137
END
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SMILES for HMDB0034547 (Medicoside C)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O
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INCHI for HMDB0034547 (Medicoside C)

InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateHMDB
Chemical FormulaC46H74O17
Average Molecular Weight899.0696
Monoisotopic Molecular Weight898.492600942
IUPAC Name10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry Number102349-43-9
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)
InChI KeyNMFXQSHZSKXLRM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • 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 - 229 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP1.69ALOGPS
logP1.26ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area274.75 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity220.71 m³·mol⁻¹ChemAxon
Polarizability96.15 ųChemAxon
Number of Rings8ChemAxon
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]-326.28630932474
DeepCCS[M+Na]+300.13730932474
AllCCS[M+H]+289.932859911
AllCCS[M+H-H2O]+290.132859911
AllCCS[M+NH4]+289.732859911
AllCCS[M+Na]+289.732859911
AllCCS[M-H]-248.532859911
AllCCS[M+Na-2H]-254.532859911
AllCCS[M+HCOO]-261.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Medicoside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O3928.9Standard polar33892256
Medicoside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O5721.6Standard non polar33892256
Medicoside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O6810.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 10V, Positive-QTOFsplash10-0ac1-0100942560-12501e57783e739d615c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 20V, Positive-QTOFsplash10-0ab9-0100931300-437bc544f8ce5e84235c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 40V, Positive-QTOFsplash10-05fr-0300921100-0833c7abf61153d9c7b92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 10V, Negative-QTOFsplash10-0002-1412532390-5c759f47d0bdcff32d0b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 20V, Negative-QTOFsplash10-0feb-0911842310-3553f666c4dce2d9e8b12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 40V, Negative-QTOFsplash10-006y-5800901000-03c21ee0896a9d135b4e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 10V, Negative-QTOFsplash10-0002-0000000190-b7de1296839633880ed92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 20V, Negative-QTOFsplash10-062d-3300001490-16e4204368a40faeea3a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 40V, Negative-QTOFsplash10-052f-9400010250-e821f72a78ad2228b7cb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 10V, Positive-QTOFsplash10-052b-0000600090-7f559e967a0333efb7f22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 20V, Positive-QTOFsplash10-0a4j-0301910140-1cf4e8ff2dc701d0e2af2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicoside C 40V, Positive-QTOFsplash10-0002-0910020310-e16e2e58f29624620b882021-09-25Wishart 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 IDFDB013051
KNApSAcK IDC00056355
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14779979
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.