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Showing metabocard for Momorcharaside B (HMDB0032941)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:48 UTC
Update Date2022-03-07 02:53:31 UTC
HMDB IDHMDB0032941
Secondary Accession Numbers
  • HMDB32941
Metabolite Identification
Common NameMomorcharaside B
DescriptionMomorcharaside B belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Momorcharaside B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862329
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032941 (Momorcharaside B)


  Mrv0541 05061306482D          

 46 50  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
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 20  9  2  0  0  0  0
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 46 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032941 (Momorcharaside B)

HMDB0032941
     RDKit          3D
Momorcharaside B
108112  0  0  0  0  0  0  0  0999 V2000
    4.9396   -1.9959   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.5011   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    0.0498   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -0.2206   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.5540   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    1.9151   -1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    2.1754   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    3.6027   -0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4890    1.9135   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785    3.0680   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    0.6706   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2875    0.4626    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46108  1  0
M  END
Download

3D SDF for HMDB0032941 (Momorcharaside B)


  Mrv0541 05061306482D          

 46 50  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  2  0  0  0  0
 21 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 20  1  0  0  0  0
 32 24  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 30  1  0  0  0  0
 34  6  1  0  0  0  0
 34 15  1  0  0  0  0
 34 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35  7  1  0  0  0  0
 35 16  1  0  0  0  0
 35 19  1  0  0  0  0
 36  8  1  0  0  0  0
 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
 36 35  1  0  0  0  0
 37 17  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 33  1  0  0  0  0
 45 22  1  0  0  0  0
 45 31  1  0  0  0  0
 46 24  1  0  0  0  0
 46 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032941

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3

> <INCHI_KEY>
BQQVUJRUVFZIJJ-UHFFFAOYSA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.8715

> <EXACT_MASS>
654.434298204

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
73.88104489899582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.767202405333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.70742975717403

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.094417856501842

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835453940525

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
172.21820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032941 (Momorcharaside B)

HMDB0032941
     RDKit          3D
Momorcharaside B
108112  0  0  0  0  0  0  0  0999 V2000
    4.9396   -1.9959   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.5011   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    0.0498   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -0.2206   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.5540   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    1.9151   -1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    2.1754   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    3.6027   -0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4890    1.9135   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785    3.0680   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    0.6706   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.0764   -2.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -0.5002    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.8355    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.4626    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.2870    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.6781    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -0.8722    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    0.3043    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -0.0236    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -0.9345    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -1.7067    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.2687   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -1.6105   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -0.8287   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583   -0.8123   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    0.3658   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202    0.7124    0.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    1.8710   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894    2.2777    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3524    2.5060    2.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6554    1.8221   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3586    2.9665   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040    1.6100   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9691    1.5780   -3.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9411    0.2409   -2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0275   -0.6353   -2.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   -1.1906    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.6108    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.3032    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -1.8537    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -3.2089    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.0713   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -1.9121   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -1.3022    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -2.4220    1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -2.2941   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139   -2.1206   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -2.6085   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.0919   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -0.4564    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.0915   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    2.0341    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.0590   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8541    2.0186    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5664    3.8480    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527    4.0218   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0252    3.0204   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2661    2.8847   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3738    0.9030   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    0.0315   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9433    0.1420   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    1.5792   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539   -0.9499    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    1.1931    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    1.6335    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -0.1672    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.3564    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    1.7448    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    0.5915   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    0.5886   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -1.3293    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    1.2170    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    0.6720    3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    0.5280    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -2.7747    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -1.8442   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -0.2126   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -2.6965   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.2538   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533    0.2369   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    1.2393   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421    2.6843   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8658    1.6217    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4029    3.2805    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    3.1546    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890    0.9094   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3178    2.7157   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865    2.4127   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7157    0.9342   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928   -0.1137   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8527   -1.4952   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -2.6933    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -3.0460    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -3.2267    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    0.7809    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887   -0.5572    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -0.5321    3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -3.7501    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -3.0878    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -3.9072    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -1.5105   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -3.1388   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -2.9275   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.3825   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -3.4304    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -2.3846    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -2.3302    2.6976 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  0
 22 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 13  1  0
 45 16  1  0
 41 18  1  0
 38 21  1  0
 36 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 17 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 22 76  1  0
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 25 81  1  0
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 31 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 44104  1  0
 44105  1  0
 46106  1  0
 46107  1  0
 46108  1  0
M  END
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PDB for HMDB0032941 (Momorcharaside B)

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       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.381  -1.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.909   6.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.179   4.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.355  -1.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.568   3.218   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.128   1.383   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.088   5.452   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.599   2.388   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.748   5.976   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   32                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   11   20                                                       
CONECT   10   12   21                                                       
CONECT   11    9   23                                                       
CONECT   12   10   24                                                       
CONECT   13   14   19                                                       
CONECT   14   13   36                                                       
CONECT   15   16   34                                                       
CONECT   16   15   35                                                       
CONECT   17   22   37                                                       
CONECT   18    1   19   25                                                  
CONECT   19   13   18   35                                                  
CONECT   20    9   21   32                                                  
CONECT   21   10   20   34                                                  
CONECT   22   17   26   45                                                  
CONECT   23   11   34   36                                                  
CONECT   24   12   32   46                                                  
CONECT   25   18   28   38                                                  
CONECT   26   22   27   39                                                  
CONECT   27   26   29   40                                                  
CONECT   28   25   30   41                                                  
CONECT   29   27   31   42                                                  
CONECT   30   28   33   43                                                  
CONECT   31   29   45   46                                                  
CONECT   32    2    3   20   24                                             
CONECT   33    4    5   30   44                                             
CONECT   34    6   15   21   23                                             
CONECT   35    7   16   19   36                                             
CONECT   36    8   14   23   35                                             
CONECT   37   17                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   33                                                            
CONECT   45   22   31                                                       
CONECT   46   24   31                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END
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3D PDB for HMDB0032941 (Momorcharaside B)

COMPND    HMDB0032941
HETATM    1  C1  UNL     1       4.940  -1.996  -0.868  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.676  -0.501  -0.480  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.091   0.050  -0.335  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.746  -0.221  -1.613  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.121   1.554  -0.328  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.459   1.915  -1.538  1.00  0.00           O  
HETATM    7  C5  UNL     1       7.477   2.175  -0.205  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.225   3.603  -0.287  1.00  0.00           O  
HETATM    9  C6  UNL     1       8.489   1.913  -1.240  1.00  0.00           C  
HETATM   10  C7  UNL     1       9.579   3.068  -1.100  1.00  0.00           C  
HETATM   11  C8  UNL     1       9.288   0.671  -1.056  1.00  0.00           C  
HETATM   12  O4  UNL     1       8.090   2.076  -2.538  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.848  -0.500   0.749  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.523   0.836   1.366  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.287   0.463   2.237  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.551  -0.287   1.195  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.334   0.678   0.042  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.248  -0.872   1.650  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.625   0.304   1.995  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.052  -0.024   2.011  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.531  -0.934   1.229  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.733  -1.707   0.285  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.134  -1.269  -1.077  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.643  -1.611  -1.172  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.423  -0.829  -0.174  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.758  -0.812  -0.336  1.00  0.00           O  
HETATM   27  C22 UNL     1      -6.365   0.366  -0.614  1.00  0.00           C  
HETATM   28  O6  UNL     1      -7.320   0.712   0.296  1.00  0.00           O  
HETATM   29  C23 UNL     1      -8.013   1.871  -0.001  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.989   2.278   1.050  1.00  0.00           C  
HETATM   31  O7  UNL     1      -8.352   2.506   2.262  1.00  0.00           O  
HETATM   32  C25 UNL     1      -8.655   1.822  -1.378  1.00  0.00           C  
HETATM   33  O8  UNL     1      -9.359   2.966  -1.664  1.00  0.00           O  
HETATM   34  C26 UNL     1      -7.504   1.610  -2.370  1.00  0.00           C  
HETATM   35  O9  UNL     1      -7.969   1.578  -3.685  1.00  0.00           O  
HETATM   36  C27 UNL     1      -6.941   0.241  -2.034  1.00  0.00           C  
HETATM   37  O10 UNL     1      -8.027  -0.635  -2.018  1.00  0.00           O  
HETATM   38  C28 UNL     1      -4.003  -1.191   1.261  1.00  0.00           C  
HETATM   39  C29 UNL     1      -4.297  -2.611   1.596  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.710  -0.303   2.239  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.325  -1.854   0.681  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.279  -3.209   1.445  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.550  -2.071  -0.526  1.00  0.00           C  
HETATM   44  C34 UNL     1       2.020  -1.912  -0.421  1.00  0.00           C  
HETATM   45  C35 UNL     1       2.595  -1.302   0.780  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.777  -2.422   1.805  1.00  0.00           C  
HETATM   47  H1  UNL     1       4.373  -2.294  -1.751  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.014  -2.121  -1.172  1.00  0.00           H  
HETATM   49  H3  UNL     1       4.686  -2.609  -0.009  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.266  -0.092  -1.390  1.00  0.00           H  
HETATM   51  H5  UNL     1       6.708  -0.456   0.385  1.00  0.00           H  
HETATM   52  H6  UNL     1       6.144   0.092  -2.332  1.00  0.00           H  
HETATM   53  H7  UNL     1       5.486   2.034   0.443  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.496   2.059  -1.400  1.00  0.00           H  
HETATM   55  H9  UNL     1       7.854   2.019   0.813  1.00  0.00           H  
HETATM   56  H10 UNL     1       6.566   3.848   0.414  1.00  0.00           H  
HETATM   57  H11 UNL     1       9.053   4.022  -1.296  1.00  0.00           H  
HETATM   58  H12 UNL     1      10.025   3.020  -0.110  1.00  0.00           H  
HETATM   59  H13 UNL     1      10.266   2.885  -1.942  1.00  0.00           H  
HETATM   60  H14 UNL     1      10.374   0.903  -0.833  1.00  0.00           H  
HETATM   61  H15 UNL     1       9.357   0.031  -1.963  1.00  0.00           H  
HETATM   62  H16 UNL     1       8.943   0.142  -0.145  1.00  0.00           H  
HETATM   63  H17 UNL     1       8.677   1.579  -3.145  1.00  0.00           H  
HETATM   64  H18 UNL     1       4.554  -0.950   1.522  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.312   1.193   2.076  1.00  0.00           H  
HETATM   66  H20 UNL     1       3.240   1.633   0.718  1.00  0.00           H  
HETATM   67  H21 UNL     1       2.701  -0.167   3.062  1.00  0.00           H  
HETATM   68  H22 UNL     1       1.786   1.356   2.607  1.00  0.00           H  
HETATM   69  H23 UNL     1       1.308   1.745   0.437  1.00  0.00           H  
HETATM   70  H24 UNL     1       2.059   0.592  -0.766  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.320   0.589  -0.415  1.00  0.00           H  
HETATM   72  H26 UNL     1       0.465  -1.329   2.667  1.00  0.00           H  
HETATM   73  H27 UNL     1      -0.396   1.217   1.375  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.367   0.672   3.031  1.00  0.00           H  
HETATM   75  H29 UNL     1      -2.726   0.528   2.710  1.00  0.00           H  
HETATM   76  H30 UNL     1      -2.189  -2.775   0.325  1.00  0.00           H  
HETATM   77  H31 UNL     1      -1.750  -1.844  -1.928  1.00  0.00           H  
HETATM   78  H32 UNL     1      -2.075  -0.213  -1.309  1.00  0.00           H  
HETATM   79  H33 UNL     1      -3.705  -2.697  -1.057  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.932  -1.254  -2.182  1.00  0.00           H  
HETATM   81  H35 UNL     1      -4.053   0.237  -0.294  1.00  0.00           H  
HETATM   82  H36 UNL     1      -5.651   1.239  -0.684  1.00  0.00           H  
HETATM   83  H37 UNL     1      -7.242   2.684  -0.065  1.00  0.00           H  
HETATM   84  H38 UNL     1      -9.866   1.622   1.137  1.00  0.00           H  
HETATM   85  H39 UNL     1      -9.403   3.281   0.733  1.00  0.00           H  
HETATM   86  H40 UNL     1      -7.609   3.155   2.071  1.00  0.00           H  
HETATM   87  H41 UNL     1      -9.289   0.909  -1.452  1.00  0.00           H  
HETATM   88  H42 UNL     1     -10.318   2.716  -1.745  1.00  0.00           H  
HETATM   89  H43 UNL     1      -6.786   2.413  -2.198  1.00  0.00           H  
HETATM   90  H44 UNL     1      -8.716   0.934  -3.793  1.00  0.00           H  
HETATM   91  H45 UNL     1      -6.193  -0.114  -2.740  1.00  0.00           H  
HETATM   92  H46 UNL     1      -7.853  -1.495  -2.435  1.00  0.00           H  
HETATM   93  H47 UNL     1      -5.176  -2.693   2.296  1.00  0.00           H  
HETATM   94  H48 UNL     1      -3.443  -3.046   2.159  1.00  0.00           H  
HETATM   95  H49 UNL     1      -4.578  -3.227   0.717  1.00  0.00           H  
HETATM   96  H50 UNL     1      -4.626   0.781   1.999  1.00  0.00           H  
HETATM   97  H51 UNL     1      -5.789  -0.557   2.194  1.00  0.00           H  
HETATM   98  H52 UNL     1      -4.375  -0.532   3.261  1.00  0.00           H  
HETATM   99  H53 UNL     1      -1.247  -3.750   1.386  1.00  0.00           H  
HETATM  100  H54 UNL     1      -0.071  -3.088   2.503  1.00  0.00           H  
HETATM  101  H55 UNL     1       0.448  -3.907   0.994  1.00  0.00           H  
HETATM  102  H56 UNL     1       0.103  -1.511  -1.370  1.00  0.00           H  
HETATM  103  H57 UNL     1       0.343  -3.139  -0.860  1.00  0.00           H  
HETATM  104  H58 UNL     1       2.503  -2.928  -0.538  1.00  0.00           H  
HETATM  105  H59 UNL     1       2.308  -1.382  -1.376  1.00  0.00           H  
HETATM  106  H60 UNL     1       2.761  -3.430   1.310  1.00  0.00           H  
HETATM  107  H61 UNL     1       3.842  -2.385   2.201  1.00  0.00           H  
HETATM  108  H62 UNL     1       2.178  -2.330   2.698  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   13   50
CONECT    3    4    5   51
CONECT    4   52
CONECT    5    6    7   53
CONECT    6   54
CONECT    7    8    9   55
CONECT    8   56
CONECT    9   10   11   12
CONECT   10   57   58   59
CONECT   11   60   61   62
CONECT   12   63
CONECT   13   14   45   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   18   45
CONECT   17   69   70   71
CONECT   18   19   41   72
CONECT   19   20   73   74
CONECT   20   21   21   75
CONECT   21   22   38
CONECT   22   23   41   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   38   81
CONECT   26   27
CONECT   27   28   36   82
CONECT   28   29
CONECT   29   30   32   83
CONECT   30   31   84   85
CONECT   31   86
CONECT   32   33   34   87
CONECT   33   88
CONECT   34   35   36   89
CONECT   35   90
CONECT   36   37   91
CONECT   37   92
CONECT   38   39   40
CONECT   39   93   94   95
CONECT   40   96   97   98
CONECT   41   42   43
CONECT   42   99  100  101
CONECT   43   44  102  103
CONECT   44   45  104  105
CONECT   45   46
CONECT   46  106  107  108
END
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SMILES for HMDB0032941 (Momorcharaside B)

CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C
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INCHI for HMDB0032941 (Momorcharaside B)

InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Momorcharaside bMeSH
Chemical FormulaC36H62O10
Average Molecular Weight654.8715
Monoisotopic Molecular Weight654.434298204
IUPAC Name2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol
Traditional Name2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol
CAS Registry Number134886-64-9
SMILES
CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C
InChI Identifier
InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3
InChI KeyBQQVUJRUVFZIJJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
  • Cucurbitacin skeleton
  • Triterpenoid
  • 25-hydroxysteroid
  • 24-hydroxysteroid
  • 23-hydroxysteroid
  • 22-hydroxysteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Tertiary alcohol
  • Secondary alcohol
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • 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 Point186 - 189 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP2.76ALOGPS
logP1.77ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)12.09ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area180.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity172.22 m³·mol⁻¹ChemAxon
Polarizability73.88 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+248.5531661259
DarkChem[M-H]-233.09931661259
DeepCCS[M-2H]-279.81630932474
DeepCCS[M+Na]+255.04130932474
AllCCS[M+H]+250.332859911
AllCCS[M+H-H2O]+249.632859911
AllCCS[M+NH4]+250.832859911
AllCCS[M+Na]+251.032859911
AllCCS[M-H]-232.532859911
AllCCS[M+Na-2H]-237.432859911
AllCCS[M+HCOO]-242.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Momorcharaside BCC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C3258.9Standard polar33892256
Momorcharaside BCC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C4453.1Standard non polar33892256
Momorcharaside BCC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5068.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Momorcharaside B,1TMS,isomer #1CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5154.3Semi standard non polar33892256
Momorcharaside B,1TMS,isomer #2CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5184.5Semi standard non polar33892256
Momorcharaside B,1TMS,isomer #3CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5212.1Semi standard non polar33892256
Momorcharaside B,1TMS,isomer #4CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5258.2Semi standard non polar33892256
Momorcharaside B,1TMS,isomer #5CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5247.2Semi standard non polar33892256
Momorcharaside B,1TMS,isomer #6CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5254.5Semi standard non polar33892256
Momorcharaside B,1TMS,isomer #7CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5244.2Semi standard non polar33892256
Momorcharaside B,1TMS,isomer #8CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5226.6Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #1CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5031.8Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #10CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5089.0Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #11CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5099.7Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #12CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5074.6Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #13CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5052.2Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #14CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5143.7Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #15CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5140.7Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #16CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5150.9Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #17CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5121.5Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #18CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5104.1Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #19CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5193.3Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #2CC(C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5065.9Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #20CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5212.4Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #21CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5188.0Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #22CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5173.8Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #23CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5182.0Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #24CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5154.3Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #25CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5156.1Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #26CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5167.2Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #27CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5159.7Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #28CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5176.9Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #3CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5137.2Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #4CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5057.5Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #5CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5061.7Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #6CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5030.8Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #7CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5013.6Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #8CC(C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5060.8Semi standard non polar33892256
Momorcharaside B,2TMS,isomer #9CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5152.3Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #1CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C4923.7Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #10CC(C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C4926.9Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #11CC(C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4912.1Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #12CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5015.7Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #13CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5016.5Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #14CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C4987.8Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #15CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4972.0Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #16CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C4941.9Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #17CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C4915.6Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #18CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4911.9Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #19CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C4921.1Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #2CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C4995.1Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #20CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4910.6Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #21CC(C(O[Si](C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4918.5Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #22CC(C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C4990.6Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #23CC(C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C4956.7Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #24CC(C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C4956.2Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #25CC(C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C4923.5Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #26CC(C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4909.5Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #27CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5036.6Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #28CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5040.5Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #29CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5005.3Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #3CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C4911.9Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #30CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4995.7Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #31CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C4975.3Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #32CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C4948.9Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #33CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4940.8Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #34CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C4955.0Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #35CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4942.2Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #36CC(C(O)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4951.1Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #37CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5043.7Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #38CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5043.7Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #39CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5005.4Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #4CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C4913.4Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #40CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4997.5Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #41CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5049.2Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #42CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5022.1Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #43CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5013.0Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #44CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5023.4Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #45CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5013.2Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #46CC(C(O)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5022.1Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #47CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5103.4Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #48CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5071.8Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #49CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5068.4Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #5CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C4879.8Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #50CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5074.8Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #51CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5064.5Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #52CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5076.8Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #53CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C4(C)C)C3(C)CCC12C5074.3Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #54CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5054.3Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #55CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5066.0Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #56CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C5077.0Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #6CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C4(C)C)C3(C)CCC12C4868.9Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #7CC(C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C4980.4Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #8CC(C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C4957.3Semi standard non polar33892256
Momorcharaside B,3TMS,isomer #9CC(C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C4957.1Semi standard non polar33892256
Momorcharaside B,1TBDMS,isomer #1CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5375.5Semi standard non polar33892256
Momorcharaside B,1TBDMS,isomer #2CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5413.9Semi standard non polar33892256
Momorcharaside B,1TBDMS,isomer #3CC(C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5433.6Semi standard non polar33892256
Momorcharaside B,1TBDMS,isomer #4CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5488.3Semi standard non polar33892256
Momorcharaside B,1TBDMS,isomer #5CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5452.3Semi standard non polar33892256
Momorcharaside B,1TBDMS,isomer #6CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5492.8Semi standard non polar33892256
Momorcharaside B,1TBDMS,isomer #7CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C4(C)C)C3(C)CCC12C5475.7Semi standard non polar33892256
Momorcharaside B,1TBDMS,isomer #8CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)CCC12C5462.9Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #1CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5496.7Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #10CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5515.3Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #11CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5560.6Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #12CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C4(C)C)C3(C)CCC12C5537.0Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #13CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)CCC12C5514.6Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #14CC(C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5601.2Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #15CC(C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5560.3Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #16CC(C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5601.2Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #17CC(C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C4(C)C)C3(C)CCC12C5577.3Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #18CC(C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)CCC12C5559.1Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #19CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5621.9Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #2CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5501.8Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #20CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5672.1Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #21CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C4(C)C)C3(C)CCC12C5645.2Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #22CC(C(O)C(O)C(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)CCC12C5633.3Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #23CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5628.9Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #24CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C4(C)C)C3(C)CCC12C5607.5Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #25CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)CCC12C5600.9Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #26CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C4(C)C)C3(C)CCC12C5653.6Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #27CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)CCC12C5644.7Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #28CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)CCC12C5659.1Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #3CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5580.2Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #4CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5486.9Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #5CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C4(C)C)C3(C)CCC12C5524.3Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #6CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C4(C)C)C3(C)CCC12C5501.9Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #7CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)CCC12C5477.1Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #8CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5502.7Semi standard non polar33892256
Momorcharaside B,2TBDMS,isomer #9CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C5592.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9200146000-eed293b5c5a2b5cdfacf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Momorcharaside B GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 10V, Positive-QTOFsplash10-002r-2001926000-e2a8c3440fc2a20d40392016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 20V, Positive-QTOFsplash10-004l-4103900000-e59cf1a7ceb5752a382b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 40V, Positive-QTOFsplash10-00di-7209500000-24870619ccfc2d96ac3a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 10V, Negative-QTOFsplash10-0fri-6600967000-0cbbeef17a325cd05f8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 20V, Negative-QTOFsplash10-000l-5302941000-236cd61735df28cbe1392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 40V, Negative-QTOFsplash10-0f76-6201900000-09b8795d6f537547cd8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 10V, Positive-QTOFsplash10-0a4i-4701239000-bf8659e6111dc44a1a3e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 20V, Positive-QTOFsplash10-0ab9-9403242000-75c62ade1d2faa3d92d92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 40V, Positive-QTOFsplash10-00nf-6619420000-a55da041e614482e97b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 10V, Negative-QTOFsplash10-0udi-0000049000-48ba7843eab8ca16406e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 20V, Negative-QTOFsplash10-0a4i-7100093000-978852006dd35d342b252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momorcharaside B 40V, Negative-QTOFsplash10-0a4i-9000360000-a8688f8569d634ab5efc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010926
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73744218
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.