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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:42 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041413

Secondary Accession Numbers

HMDB41413

Metabolite Identification

Common Name

Marmesin rutinoside

Description

Marmesin rutinoside belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Marmesin rutinoside has been detected, but not quantified in, herbs and spices. This could make marmesin rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Marmesin rutinoside.

Structure

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

  Mrv0541 05061312392D          

 39 43  0  0  0  0            999 V2000
   -7.6409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
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 38 25  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
M  END

HMDB0041413
     RDKit          3D
Marmesin rutinoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.0061    3.0614   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.7766   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061312392D          

 39 43  0  0  0  0            999 V2000
   -7.6409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  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  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  9  1  0  0  0  0
 34 24  1  0  0  0  0
 35 10  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 16  1  0  0  0  0
 37 13  1  0  0  0  0
 37 17  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041413

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O13/c1-10-18(28)20(30)22(32)24(35-10)34-9-15-19(29)21(31)23(33)25(38-15)39-26(2,3)16-7-12-6-11-4-5-17(27)37-13(11)8-14(12)36-16/h4-6,8,10,15-16,18-25,28-33H,7,9H2,1-3H3

> <INCHI_KEY>
YRSYZKMFCFPXRA-UHFFFAOYSA-N

> <FORMULA>
C26H34O13

> <MOLECULAR_WEIGHT>
554.5404

> <EXACT_MASS>
554.199941174

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
55.58941992070769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.7623677176666663

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444090883036878

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91715998233573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
129.62379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041413
     RDKit          3D
Marmesin rutinoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.0061    3.0614   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.7766   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    0.7081   -1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.3083   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -0.4265   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.1117    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -0.7747   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.1704    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.8598    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -0.1041    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.5740   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    1.5911   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    1.3821    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.3963   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.2419   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    0.2143   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    0.8242   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    0.5944   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9660    1.2378   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321    0.9803    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6023    0.0573    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5028   -0.1712    2.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325   -0.5277    1.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4888   -0.3062    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2576   -0.9467    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -0.6826    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -1.2149   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.2809    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -3.0437   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -2.9663    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -4.1076    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -2.0805    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.8377    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -0.5664    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149   -0.6641    2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.0355    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791   -0.6434   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.4951    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704    1.9127    0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    2.9427   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    3.1912    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    3.9043   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508    1.9394   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.2136    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.1431    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    1.1039   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.9557   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.8297   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    2.3410   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.1854   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    2.1547   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    0.7477    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    1.8904    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    2.2074    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -1.0639   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    1.2277   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.4137   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338    1.5354   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752    1.9516   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9084    1.4487    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858   -1.6462    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.3114    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -3.8632   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -3.3126   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -4.5638    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -2.5156    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.4697    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.5554    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.5966    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366   -0.0507    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -0.5464   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.1007    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.1309    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 32  7  1  0
 27 14  1  0
 26 16  1  0
 24 18  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 19 59  1  0
 20 60  1  0
 25 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  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     -14.263   1.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.873   0.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.493   0.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.263  -1.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.563  -1.158   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.493  -2.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.953  -2.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.253   0.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.183  -1.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.803  -1.158   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.333  -2.492   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -14.263  -3.826   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.253  -2.492   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.183  -3.826   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.643  -1.158   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -11.953   0.175   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.563   1.509   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4    5   11                                                       
CONECT    5    4   17                                                       
CONECT    6   11   12                                                       
CONECT    7   12   16                                                       
CONECT    8   13   14                                                       
CONECT    9   15   34                                                       
CONECT   10    1   18   35                                                  
CONECT   11    4    6   13                                                  
CONECT   12    6    7   14                                                  
CONECT   13    8   11   37                                                  
CONECT   14    8   12   36                                                  
CONECT   15    9   19   38                                                  
CONECT   16    7   26   36                                                  
CONECT   17    5   27   37                                                  
CONECT   18   10   20   28                                                  
CONECT   19   15   21   29                                                  
CONECT   20   18   22   30                                                  
CONECT   21   19   23   31                                                  
CONECT   22   20   24   32                                                  
CONECT   23   21   25   33                                                  
CONECT   24   22   34   35                                                  
CONECT   25   23   38   39                                                  
CONECT   26    2    3   16   39                                             
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34    9   24                                                       
CONECT   35   10   24                                                       
CONECT   36   14   16                                                       
CONECT   37   13   17                                                       
CONECT   38   15   25                                                       
CONECT   39   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0041413
HETATM    1  C1  UNL     1       6.006   3.061  -0.666  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.799   1.777  -0.810  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.984   0.708  -1.182  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.245   0.308  -0.072  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.135  -0.427  -0.374  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.955   0.112   0.135  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.760  -0.775  -0.243  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.647  -0.170   0.292  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.541  -0.860   0.035  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.525  -0.104   0.593  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.386   0.574  -0.199  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.753   1.591  -1.111  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.310   1.382   0.727  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.261  -0.396  -0.935  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.300   0.242  -1.788  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.515   0.214  -0.979  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.756   0.824  -0.988  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.738   0.594  -0.068  1.00  0.00           C  
HETATM   19  C15 UNL     1      -8.966   1.238  -0.130  1.00  0.00           C  
HETATM   20  C16 UNL     1      -9.932   0.980   0.815  1.00  0.00           C  
HETATM   21  C17 UNL     1      -9.602   0.057   1.809  1.00  0.00           C  
HETATM   22  O5  UNL     1     -10.503  -0.171   2.675  1.00  0.00           O  
HETATM   23  O6  UNL     1      -8.432  -0.528   1.831  1.00  0.00           O  
HETATM   24  C18 UNL     1      -7.489  -0.306   0.947  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.258  -0.947   1.003  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.294  -0.683   0.050  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.015  -1.215  -0.066  1.00  0.00           O  
HETATM   28  C21 UNL     1      -0.500  -2.281   0.447  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.518  -3.044  -0.112  1.00  0.00           O  
HETATM   30  C22 UNL     1       0.813  -2.966   0.215  1.00  0.00           C  
HETATM   31  O9  UNL     1       0.962  -4.108   1.012  1.00  0.00           O  
HETATM   32  C23 UNL     1       1.992  -2.080   0.490  1.00  0.00           C  
HETATM   33  O10 UNL     1       2.058  -1.838   1.875  1.00  0.00           O  
HETATM   34  C24 UNL     1       6.164  -0.566   0.778  1.00  0.00           C  
HETATM   35  O11 UNL     1       5.615  -0.664   2.043  1.00  0.00           O  
HETATM   36  C25 UNL     1       7.538   0.035   0.841  1.00  0.00           C  
HETATM   37  O12 UNL     1       8.379  -0.643  -0.042  1.00  0.00           O  
HETATM   38  C26 UNL     1       7.545   1.495   0.472  1.00  0.00           C  
HETATM   39  O13 UNL     1       8.870   1.913   0.377  1.00  0.00           O  
HETATM   40  H1  UNL     1       5.057   2.943  -1.229  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.813   3.191   0.435  1.00  0.00           H  
HETATM   42  H3  UNL     1       6.615   3.904  -1.024  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.551   1.939  -1.608  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.024   1.214   0.532  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.079   0.143   1.237  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.806   1.104  -0.309  1.00  0.00           H  
HETATM   47  H8  UNL     1       1.731  -0.956  -1.320  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.614  -0.830  -1.087  1.00  0.00           H  
HETATM   49  H10 UNL     1      -2.541   2.341  -1.360  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.383   1.185  -2.054  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.991   2.155  -0.522  1.00  0.00           H  
HETATM   52  H13 UNL     1      -3.843   0.748   1.434  1.00  0.00           H  
HETATM   53  H14 UNL     1      -4.047   1.890   0.072  1.00  0.00           H  
HETATM   54  H15 UNL     1      -2.730   2.207   1.212  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.644  -1.064  -1.590  1.00  0.00           H  
HETATM   56  H17 UNL     1      -4.033   1.228  -2.192  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.476  -0.414  -2.689  1.00  0.00           H  
HETATM   58  H19 UNL     1      -6.934   1.535  -1.801  1.00  0.00           H  
HETATM   59  H20 UNL     1      -9.175   1.952  -0.928  1.00  0.00           H  
HETATM   60  H21 UNL     1     -10.908   1.449   0.821  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.086  -1.646   1.805  1.00  0.00           H  
HETATM   62  H23 UNL     1      -0.672  -2.311   1.564  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.182  -3.863  -0.566  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.871  -3.313  -0.840  1.00  0.00           H  
HETATM   65  H26 UNL     1       1.792  -4.564   0.669  1.00  0.00           H  
HETATM   66  H27 UNL     1       2.949  -2.516   0.167  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.193  -1.470   2.197  1.00  0.00           H  
HETATM   68  H29 UNL     1       6.199  -1.555   0.286  1.00  0.00           H  
HETATM   69  H30 UNL     1       5.289  -1.597   2.202  1.00  0.00           H  
HETATM   70  H31 UNL     1       7.937  -0.051   1.873  1.00  0.00           H  
HETATM   71  H32 UNL     1       7.956  -0.546  -0.952  1.00  0.00           H  
HETATM   72  H33 UNL     1       7.079   2.101   1.286  1.00  0.00           H  
HETATM   73  H34 UNL     1       9.449   1.131   0.140  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   38   43
CONECT    3    4
CONECT    4    5   34   44
CONECT    5    6
CONECT    6    7   45   46
CONECT    7    8   32   47
CONECT    8    9
CONECT    9   10   28   48
CONECT   10   11
CONECT   11   12   13   14
CONECT   12   49   50   51
CONECT   13   52   53   54
CONECT   14   15   27   55
CONECT   15   16   56   57
CONECT   16   17   17   26
CONECT   17   18   58
CONECT   18   19   24   24
CONECT   19   20   20   59
CONECT   20   21   60
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25
CONECT   25   26   26   61
CONECT   26   27
CONECT   28   29   30   62
CONECT   29   63
CONECT   30   31   32   64
CONECT   31   65
CONECT   32   33   66
CONECT   33   67
CONECT   34   35   36   68
CONECT   35   69
CONECT   36   37   38   70
CONECT   37   71
CONECT   38   39   72
CONECT   39   73
END

HMDB0041413
     RDKit          3D
Marmesin rutinoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.0061    3.0614   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.7766   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    0.7081   -1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.3083   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -0.4265   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.1117    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -0.7747   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.1704    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.8598    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -0.1041    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.5740   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    1.5911   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    1.3821    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.3963   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.2419   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    0.2143   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    0.8242   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    0.5944   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9660    1.2378   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321    0.9803    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6023    0.0573    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5028   -0.1712    2.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325   -0.5277    1.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4888   -0.3062    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2576   -0.9467    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -0.6826    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -1.2149   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.2809    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -3.0437   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -2.9663    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -4.1076    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -2.0805    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.8377    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -0.5664    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149   -0.6641    2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.0355    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791   -0.6434   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.4951    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704    1.9127    0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    2.9427   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    3.1912    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    3.9043   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508    1.9394   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.2136    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.1431    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    1.1039   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.9557   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.8297   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    2.3410   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.1854   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    2.1547   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    0.7477    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    1.8904    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    2.2074    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -1.0639   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    1.2277   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.4137   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338    1.5354   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752    1.9516   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9084    1.4487    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858   -1.6462    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.3114    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -3.8632   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -3.3126   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -4.5638    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -2.5156    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.4697    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.5554    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.5966    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366   -0.0507    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -0.5464   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.1007    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    1.1309    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 32  7  1  0
 27 14  1  0
 26 16  1  0
 24 18  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 19 59  1  0
 20 60  1  0
 25 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₃

Average Molecular Weight

554.5404

Monoisotopic Molecular Weight

554.199941174

IUPAC Name

2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one

Traditional Name

2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H-furo[3,2-g]chromen-7-one

CAS Registry Number

159650-11-0

SMILES

CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H34O13/c1-10-18(28)20(30)22(32)24(35-10)34-9-15-19(29)21(31)23(33)25(38-15)39-26(2,3)16-7-12-6-11-4-5-17(27)37-13(11)8-14(12)36-16/h4-6,8,10,15-16,18-25,28-33H,7,9H2,1-3H3

InChI Key

YRSYZKMFCFPXRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041413)
Cytoplasm (HMDB: HMDB0041413)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041413)

Source

Exogenous

Exogenous (HMDB: HMDB0041413)

Food

Food (HMDB: HMDB0041413)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041413)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041413)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 191 °C	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	2.72 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-0.76	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.62 m³·mol⁻¹	ChemAxon
Polarizability	55.59 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]+	224.216	31661259
DarkChem	[M-H]-	216.448	31661259
DeepCCS	[M+H]+	220.295	30932474
DeepCCS	[M-H]-	217.899	30932474
DeepCCS	[M-2H]-	250.783	30932474
DeepCCS	[M+Na]+	226.208	30932474
AllCCS	[M+H]+	226.2	32859911
AllCCS	[M+H-H2O]+	224.8	32859911
AllCCS	[M+NH4]+	227.5	32859911
AllCCS	[M+Na]+	227.8	32859911
AllCCS	[M-H]-	218.4	32859911
AllCCS	[M+Na-2H]-	220.5	32859911
AllCCS	[M+HCOO]-	222.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Marmesin rutinoside	CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O	4509.6	Standard polar	33892256
Marmesin rutinoside	CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O	4209.8	Standard non polar	33892256
Marmesin rutinoside	CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O	4836.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Marmesin rutinoside,1TMS,isomer #1	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	4623.1	Semi standard non polar	33892256
Marmesin rutinoside,1TMS,isomer #2	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4631.4	Semi standard non polar	33892256
Marmesin rutinoside,1TMS,isomer #3	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4638.8	Semi standard non polar	33892256
Marmesin rutinoside,1TMS,isomer #4	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4606.2	Semi standard non polar	33892256
Marmesin rutinoside,1TMS,isomer #5	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4613.5	Semi standard non polar	33892256
Marmesin rutinoside,1TMS,isomer #6	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4636.8	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #1	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	4516.1	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #10	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4491.6	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #11	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4478.6	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #12	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4520.4	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #13	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4491.0	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #14	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4482.1	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #15	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4483.2	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #2	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4500.0	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #3	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4480.1	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #4	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4456.4	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #5	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	4504.0	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #6	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4507.2	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #7	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4455.5	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #8	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4479.2	Semi standard non polar	33892256
Marmesin rutinoside,2TMS,isomer #9	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4492.3	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #1	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4379.2	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #10	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4326.2	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #11	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4325.9	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #12	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4323.5	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #13	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4355.0	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #14	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4326.2	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #15	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4330.8	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #16	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4325.1	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #17	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4345.0	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #18	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4357.0	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #19	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4340.5	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #2	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4336.0	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #20	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4373.1	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #3	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4327.2	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #4	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4361.7	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #5	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4328.4	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #6	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4310.1	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #7	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4353.9	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #8	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4333.4	Semi standard non polar	33892256
Marmesin rutinoside,3TMS,isomer #9	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4346.0	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #1	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4230.8	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #10	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4251.9	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #11	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4209.1	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #12	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4223.8	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #13	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4216.4	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #14	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4245.0	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #15	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4263.5	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #2	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4212.5	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #3	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4262.0	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #4	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4218.3	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #5	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4234.5	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #6	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4222.4	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #7	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4196.0	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #8	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4209.2	Semi standard non polar	33892256
Marmesin rutinoside,4TMS,isomer #9	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4200.6	Semi standard non polar	33892256
Marmesin rutinoside,1TBDMS,isomer #1	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4849.9	Semi standard non polar	33892256
Marmesin rutinoside,1TBDMS,isomer #2	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4841.0	Semi standard non polar	33892256
Marmesin rutinoside,1TBDMS,isomer #3	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4857.1	Semi standard non polar	33892256
Marmesin rutinoside,1TBDMS,isomer #4	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4833.3	Semi standard non polar	33892256
Marmesin rutinoside,1TBDMS,isomer #5	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4822.7	Semi standard non polar	33892256
Marmesin rutinoside,1TBDMS,isomer #6	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4857.6	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #1	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4937.2	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #10	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4906.7	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #11	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4908.3	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #12	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4941.9	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #13	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4919.0	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #14	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4913.4	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #15	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4910.0	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #2	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4920.2	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #3	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4891.7	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #4	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4895.4	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #5	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4929.6	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #6	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4929.1	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #7	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4891.7	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #8	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4917.0	Semi standard non polar	33892256
Marmesin rutinoside,2TBDMS,isomer #9	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4925.8	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #1	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4983.1	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #10	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4925.5	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #11	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4924.2	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #12	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4949.8	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #13	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4971.4	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #14	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4962.5	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #15	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4948.1	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #16	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4954.6	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #17	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4954.6	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #18	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4950.2	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #19	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4942.1	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #2	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4934.0	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #20	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4975.9	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #3	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4955.1	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #4	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4980.0	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #5	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4907.5	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #6	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4920.7	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #7	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4953.7	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #8	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4937.1	Semi standard non polar	33892256
Marmesin rutinoside,3TBDMS,isomer #9	CC1OC(OCC2OC(OC(C)(C)C3CC4=CC5=C(C=C4O3)OC(=O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4933.9	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 - Marmesin rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-8584190000-0c5e854d0bf8306c23c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (2 TMS) - 70eV, Positive	splash10-001i-9620127000-40e945cf245f9ab37f78	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS ("Marmesin rutinoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin rutinoside GC-MS (TMS_3_2) - 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 - Marmesin rutinoside 10V, Positive-QTOF	splash10-004j-0591040000-22ce0bdf45c85fe24f0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 20V, Positive-QTOF	splash10-002b-0290000000-10fd3f7849d28ead9a68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 40V, Positive-QTOF	splash10-0adi-0900000000-b4500b8101bb148a1f5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 10V, Negative-QTOF	splash10-0f92-4393160000-5d3f0b95d6c65b64e825	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 20V, Negative-QTOF	splash10-0002-2692010000-d7d5e6452986b2e69967	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 40V, Negative-QTOF	splash10-002b-3390000000-8138ed20870628a6ce48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 10V, Positive-QTOF	splash10-0a4i-0141590000-9062ffe0934c9e044423	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 20V, Positive-QTOF	splash10-004i-0391100000-9ac53dc02da9050fbe58	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 40V, Positive-QTOF	splash10-01t9-3590100000-ac6364d363a781c40504	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 10V, Negative-QTOF	splash10-0udi-0000390000-cdfec9e58942ceb8e503	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 20V, Negative-QTOF	splash10-056v-8423940000-2d5b3c7195931f0e43a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin rutinoside 40V, Negative-QTOF	splash10-05p6-5900200000-d0beebb0eacc916b7f10	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB021358

KNApSAcK ID

Not Available

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

85117146

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 Marmesin rutinoside (HMDB0041413)

MOL for HMDB0041413 (Marmesin rutinoside)

3D MOL for HMDB0041413 (Marmesin rutinoside)

3D SDF for HMDB0041413 (Marmesin rutinoside)

3D-SDF for HMDB0041413 (Marmesin rutinoside)

PDB for HMDB0041413 (Marmesin rutinoside)

3D PDB for HMDB0041413 (Marmesin rutinoside)

SMILES for HMDB0041413 (Marmesin rutinoside)

INCHI for HMDB0041413 (Marmesin rutinoside)

Structure for HMDB0041413 (Marmesin rutinoside)

3D Structure for HMDB0041413 (Marmesin rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra