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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:18:52 UTC

Update Date

2022-03-07 02:54:50 UTC

HMDB ID

HMDB0036254

Secondary Accession Numbers

HMDB36254

Metabolite Identification

Common Name

Gladiatoside C2

Description

Gladiatoside C2 belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Gladiatoside C2 has been detected, but not quantified in, pulses. This could make gladiatoside C2 a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Gladiatoside C2.

Structure

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


  Mrv0541 05061308582D          

 41 45  0  0  0  0            999 V2000
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   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 27  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0036254
     RDKit          3D
Gladiatoside C2
 67 71  0  0  0  0  0  0  0  0999 V2000
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   -5.8585    0.5216   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7440    2.8026   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8327    3.5495   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.2877   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    1.2682   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0844   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -0.9693   -0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8130   -1.8801   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.0432   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.6743    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -0.9435    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.6971    2.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308582D          

 41 45  0  0  0  0            999 V2000
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 17  5  2  0  0  0  0
 18 11  1  0  0  0  0
 19  6  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 29 27  1  0  0  0  0
 30 15  1  0  0  0  0
 31 18  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 28  2  0  0  0  0
 37  2  1  0  0  0  0
 37 19  1  0  0  0  0
 38 13  1  0  0  0  0
 38 29  1  0  0  0  0
 39 16  1  0  0  0  0
 39 29  1  0  0  0  0
 40 20  1  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036254

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O12/c1-13-22(32)24(34)27(41-28(36)17-5-3-4-6-19(17)37-2)29(38-13)39-16-11-18(31)21-20(12-16)40-26(25(35)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,24,27,29-32,34-35H,1-2H3

> <INCHI_KEY>
LEIRBJWWXASKQN-UHFFFAOYSA-N

> <FORMULA>
C29H26O12

> <MOLECULAR_WEIGHT>
566.5095

> <EXACT_MASS>
566.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
56.572818806166424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.5763352419999994

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737797840265316

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005593412988816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6129303731416282

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999994

> <JCHEM_REFRACTIVITY>
141.7672

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036254
     RDKit          3D
Gladiatoside C2
 67 71  0  0  0  0  0  0  0  0999 V2000
   -7.0254    0.3868    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8585    0.5216   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.5299   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    2.8026   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    3.8215   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    3.5495   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.2877   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    1.2682   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0844   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -0.9693   -0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.5343   -1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -1.8801   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.0432   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.6743    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -0.9435    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.6971    2.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.0225    3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    0.2199    4.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.5140    2.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    1.2152    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    1.4702    4.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    1.6786    3.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    2.3726    3.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.4284    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    1.8936    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    1.8843   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    2.2662   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    2.6788   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476    3.0746   -0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    2.6941    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689    2.3003    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    0.7362    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.2852    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.4445    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -3.3591   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -4.2980   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -4.7279   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.9997   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -4.7790   -3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -2.5591   -2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.9002   -3.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427    1.2234    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    0.3156    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5546   -0.6068    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108    3.0360   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    4.8158   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    4.3897   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    2.0984   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -2.4047   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.4702   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -1.0704    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    0.6378    5.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    2.5836    4.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    1.5513   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    2.2529   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    4.0774   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    3.0195    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    2.3311    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.5930   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -5.2308   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -4.8116   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -5.7855   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -4.1289    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -4.2862   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -5.7394   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -2.4636   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -1.7501   -4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 13 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  8  3  1  0
 40 12  1  0
 34 15  1  0
 33 19  1  0
 31 25  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 34 59  1  0
 36 60  1  0
 37 61  1  0
 37 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   37                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   17                                                       
CONECT    6    4   19                                                       
CONECT    7    9   14                                                       
CONECT    8   10   14                                                       
CONECT    9    7   15                                                       
CONECT   10    8   15                                                       
CONECT   11   16   18                                                       
CONECT   12   16   20                                                       
CONECT   13    1   22   38                                                  
CONECT   14    7    8   26                                                  
CONECT   15    9   10   30                                                  
CONECT   16   11   12   39                                                  
CONECT   17    5   19   28                                                  
CONECT   18   11   21   31                                                  
CONECT   19    6   17   37                                                  
CONECT   20   12   21   40                                                  
CONECT   21   18   20   23                                                  
CONECT   22   13   24   32                                                  
CONECT   23   21   25   33                                                  
CONECT   24   22   27   34                                                  
CONECT   25   23   26   35                                                  
CONECT   26   14   25   40                                                  
CONECT   27   24   29   41                                                  
CONECT   28   17   36   41                                                  
CONECT   29   27   38   39                                                  
CONECT   30   15                                                            
CONECT   31   18                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   28                                                            
CONECT   37    2   19                                                       
CONECT   38   13   29                                                       
CONECT   39   16   29                                                       
CONECT   40   20   26                                                       
CONECT   41   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0036254
HETATM    1  C1  UNL     1      -7.025   0.387   0.380  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.858   0.522  -0.275  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.213   1.530  -0.871  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.744   2.803  -0.938  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.072   3.821  -1.557  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.833   3.549  -2.124  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.294   2.288  -2.065  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.942   1.268  -1.457  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.436  -0.084  -1.334  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.142  -0.969  -0.747  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.215  -0.534  -1.807  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.813  -1.880  -1.633  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.574  -2.043  -0.821  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.699  -1.674   0.509  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.192  -0.944   1.273  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.103  -0.697   2.586  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.727   0.023   3.459  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.359   0.220   4.746  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.913   0.514   2.962  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.773   1.215   3.757  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.557   1.470   4.975  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.976   1.679   3.175  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.810   2.373   3.997  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.252   1.428   1.857  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.459   1.894   1.226  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.532   1.884  -0.170  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.661   2.266  -0.846  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.780   2.679  -0.162  1.00  0.00           C  
HETATM   29  O8  UNL     1       8.948   3.075  -0.838  1.00  0.00           O  
HETATM   30  C22 UNL     1       7.731   2.694   1.193  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.569   2.300   1.890  1.00  0.00           C  
HETATM   32  O9  UNL     1       3.357   0.736   1.151  1.00  0.00           O  
HETATM   33  C24 UNL     1       2.241   0.285   1.640  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.378  -0.445   0.794  1.00  0.00           C  
HETATM   35  O10 UNL     1      -0.099  -3.359  -0.825  1.00  0.00           O  
HETATM   36  C26 UNL     1      -0.947  -4.298  -1.327  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.071  -4.728  -0.438  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.393  -4.000  -2.743  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.499  -4.779  -3.091  1.00  0.00           O  
HETATM   40  C29 UNL     1      -1.697  -2.559  -2.977  1.00  0.00           C  
HETATM   41  O12 UNL     1      -0.682  -1.900  -3.696  1.00  0.00           O  
HETATM   42  H1  UNL     1      -7.743   1.223   0.130  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.886   0.316   1.500  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.555  -0.607   0.149  1.00  0.00           H  
HETATM   45  H4  UNL     1      -6.711   3.036  -0.495  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.484   4.816  -1.607  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.345   4.390  -2.600  1.00  0.00           H  
HETATM   48  H7  UNL     1      -2.322   2.098  -2.514  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.668  -2.405  -1.111  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.254  -1.470  -1.328  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.031  -1.070   3.003  1.00  0.00           H  
HETATM   52  H11 UNL     1       0.684   0.638   5.540  1.00  0.00           H  
HETATM   53  H12 UNL     1       4.596   2.584   4.951  1.00  0.00           H  
HETATM   54  H13 UNL     1       4.624   1.551  -0.684  1.00  0.00           H  
HETATM   55  H14 UNL     1       6.670   2.253  -1.922  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.997   4.077  -1.070  1.00  0.00           H  
HETATM   57  H16 UNL     1       8.621   3.020   1.748  1.00  0.00           H  
HETATM   58  H17 UNL     1       6.639   2.331   2.954  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.685  -0.593  -0.227  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.296  -5.231  -1.453  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.990  -4.812  -1.070  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.933  -5.785  -0.042  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.253  -4.129   0.447  1.00  0.00           H  
HETATM   64  H23 UNL     1      -0.578  -4.286  -3.477  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.270  -5.739  -3.008  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.667  -2.464  -3.479  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.904  -1.750  -4.629  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   40   49
CONECT   13   14   35   50
CONECT   14   15
CONECT   15   16   16   34
CONECT   16   17   51
CONECT   17   18   19   19
CONECT   18   52
CONECT   19   20   33
CONECT   20   21   21   22
CONECT   22   23   24   24
CONECT   23   53
CONECT   24   25   32
CONECT   25   26   26   31
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   30
CONECT   29   56
CONECT   30   31   31   57
CONECT   31   58
CONECT   32   33
CONECT   33   34   34
CONECT   34   59
CONECT   35   36
CONECT   36   37   38   60
CONECT   37   61   62   63
CONECT   38   39   40   64
CONECT   39   65
CONECT   40   41   66
CONECT   41   67
END

HMDB0036254
     RDKit          3D
Gladiatoside C2
 67 71  0  0  0  0  0  0  0  0999 V2000
   -7.0254    0.3868    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8585    0.5216   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.5299   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    2.8026   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    3.8215   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    3.5495   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.2877   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    1.2682   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0844   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -0.9693   -0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.5343   -1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -1.8801   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -2.0432   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.6743    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -0.9435    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.6971    2.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.0225    3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    0.2199    4.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.5140    2.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    1.2152    3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    1.4702    4.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    1.6786    3.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    2.3726    3.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.4284    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    1.8936    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    1.8843   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    2.2662   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    2.6788   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476    3.0746   -0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    2.6941    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689    2.3003    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    0.7362    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.2852    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.4445    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -3.3591   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -4.2980   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -4.7279   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.9997   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -4.7790   -3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -2.5591   -2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.9002   -3.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427    1.2234    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    0.3156    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5546   -0.6068    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108    3.0360   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    4.8158   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    4.3897   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    2.0984   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -2.4047   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.4702   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -1.0704    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    0.6378    5.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    2.5836    4.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    1.5513   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    2.2529   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    4.0774   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    3.0195    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    2.3311    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.5930   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -5.2308   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -4.8116   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -5.7855   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -4.1289    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -4.2862   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -5.7394   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -2.4636   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -1.7501   -4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 13 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  8  3  1  0
 40 12  1  0
 34 15  1  0
 33 19  1  0
 31 25  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 34 59  1  0
 36 60  1  0
 37 61  1  0
 37 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoic acid	HMDB

Chemical Formula

C₂₉H₂₆O₁₂

Average Molecular Weight

566.5095

Monoisotopic Molecular Weight

566.142426296

IUPAC Name

2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate

Traditional Name

2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C29H26O12/c1-13-22(32)24(34)27(41-28(36)17-5-3-4-6-19(17)37-2)29(38-13)39-16-11-18(31)21-20(12-16)40-26(25(35)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,24,27,29-32,34-35H,1-2H3

InChI Key

LEIRBJWWXASKQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3-hydroxyflavone
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
O-methoxybenzoic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Benzoate ester
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Phenol ether
Phenoxy compound
Methoxybenzene
Benzoyl
Anisole
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036254)

Cellular substructure

Membrane (HMDB: HMDB0036254)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036254)

Source

Exogenous

Food

Food (HMDB: HMDB0036254)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0036254)
Fabaceae (HMDB: HMDB0036254)

Not Available

Nutrient (HMDB: HMDB0036254)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.01	ALOGPS
logP	3.58	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.77 m³·mol⁻¹	ChemAxon
Polarizability	56.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	227.259	31661259
DarkChem	[M-H]-	223.372	31661259
DeepCCS	[M+H]+	222.959	30932474
DeepCCS	[M-H]-	220.815	30932474
DeepCCS	[M-2H]-	254.056	30932474
DeepCCS	[M+Na]+	228.939	30932474
AllCCS	[M+H]+	231.0	32859911
AllCCS	[M+H-H2O]+	229.4	32859911
AllCCS	[M+NH4]+	232.4	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	225.6	32859911
AllCCS	[M+HCOO]-	227.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gladiatoside C2	COC1=CC=CC=C1C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)=C1	5824.7	Standard polar	33892256
Gladiatoside C2	COC1=CC=CC=C1C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)=C1	4654.1	Standard non polar	33892256
Gladiatoside C2	COC1=CC=CC=C1C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)=C1	5160.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gladiatoside C2,1TMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C	4954.8	Semi standard non polar	33892256
Gladiatoside C2,1TMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O	4941.6	Semi standard non polar	33892256
Gladiatoside C2,1TMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O	4915.2	Semi standard non polar	33892256
Gladiatoside C2,1TMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O	4886.4	Semi standard non polar	33892256
Gladiatoside C2,1TMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O	4925.8	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C	4748.7	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #10	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O	4697.0	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C	4730.7	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C	4763.6	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4798.1	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O	4748.7	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #6	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O	4733.2	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #7	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O	4755.2	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #8	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O	4698.7	Semi standard non polar	33892256
Gladiatoside C2,2TMS,isomer #9	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O	4743.8	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C	4574.9	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #10	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O	4602.8	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C	4607.7	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4614.2	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C	4590.3	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4618.7	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #6	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4652.9	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #7	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O	4589.8	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #8	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O	4623.6	Semi standard non polar	33892256
Gladiatoside C2,3TMS,isomer #9	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O	4605.7	Semi standard non polar	33892256
Gladiatoside C2,4TMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C	4542.2	Semi standard non polar	33892256
Gladiatoside C2,4TMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4498.5	Semi standard non polar	33892256
Gladiatoside C2,4TMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4544.5	Semi standard non polar	33892256
Gladiatoside C2,4TMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4526.4	Semi standard non polar	33892256
Gladiatoside C2,4TMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C)C1O	4558.8	Semi standard non polar	33892256
Gladiatoside C2,1TBDMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	5198.1	Semi standard non polar	33892256
Gladiatoside C2,1TBDMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	5189.1	Semi standard non polar	33892256
Gladiatoside C2,1TBDMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O	5136.0	Semi standard non polar	33892256
Gladiatoside C2,1TBDMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O	5135.8	Semi standard non polar	33892256
Gladiatoside C2,1TBDMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O	5159.1	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #1	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	5208.3	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #10	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O	5183.7	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #2	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	5158.9	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #3	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	5236.6	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #4	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5226.4	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #5	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	5195.3	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #6	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	5164.1	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #7	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	5227.1	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #8	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)OC(C)C(O)C1O	5162.5	Semi standard non polar	33892256
Gladiatoside C2,2TBDMS,isomer #9	COC1=CC=CC=C1C(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(C)C(O)C1O	5243.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-9150210000-d4dc786f74626607d7ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9222202000-accb5460ed890c52d9be	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS ("Gladiatoside C2,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gladiatoside C2 GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 10V, Positive-QTOF	splash10-014r-0190240000-dd57dadbea56d5f057a6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 20V, Positive-QTOF	splash10-00kr-0090000000-7dbddeb20e0cc5431201	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 40V, Positive-QTOF	splash10-0670-2590000000-7a3bada47b96fd64b07f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 10V, Negative-QTOF	splash10-0gbi-1891480000-7ff16ccc5aa2bdc02574	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 20V, Negative-QTOF	splash10-0k9i-0890110000-da51a85198cbc2426c5c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 40V, Negative-QTOF	splash10-0pb9-2940000000-1a4c9fca3b3962437658	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 10V, Negative-QTOF	splash10-014i-0000090000-f923125b6bdd39d20f13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 20V, Negative-QTOF	splash10-014i-0000490000-67e5b30f66ea35a5d6de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 40V, Negative-QTOF	splash10-015c-2302930000-5290fbbb497c030631e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 10V, Positive-QTOF	splash10-014i-0000090000-354c4348180a450c2179	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 20V, Positive-QTOF	splash10-014i-0000090000-a8e8055e5a3af1df0aaf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside C2 40V, Positive-QTOF	splash10-0159-2000940000-e4f094137873307d2a06	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015118

KNApSAcK ID

C00032999

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85261790

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Gladiatoside C2 (HMDB0036254)

MOL for HMDB0036254 (Gladiatoside C2)

3D MOL for HMDB0036254 (Gladiatoside C2)

3D SDF for HMDB0036254 (Gladiatoside C2)

3D-SDF for HMDB0036254 (Gladiatoside C2)

PDB for HMDB0036254 (Gladiatoside C2)

3D PDB for HMDB0036254 (Gladiatoside C2)

SMILES for HMDB0036254 (Gladiatoside C2)

INCHI for HMDB0036254 (Gladiatoside C2)

Structure for HMDB0036254 (Gladiatoside C2)

3D Structure for HMDB0036254 (Gladiatoside C2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra