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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:09:35 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041470

Secondary Accession Numbers

HMDB41470

Metabolite Identification

Common Name

Isorhamnetin 3-(2G-apiosylrutinoside)

Description

Isorhamnetin 3-(2G-apiosylrutinoside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, isorhamnetin 3-(2g-apiosylrutinoside) is considered to be a flavonoid. Isorhamnetin 3-(2G-apiosylrutinoside) has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make isorhamnetin 3-(2g-apiosylrutinoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isorhamnetin 3-(2G-apiosylrutinoside).

Structure

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


  Mrv0541 02241209152D          

 53 58  0  0  0  0            999 V2000
    1.1680   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -4.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4040   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    4.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    4.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9756    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4040    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    4.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    1.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    0.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 32 44  1  0  0  0  0
 33 34  1  0  0  0  0
 33 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 45 49  1  0  0  0  0
 45 51  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0041470
     RDKit          3D
Isorhamnetin 3-(2G-apiosylrutinoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.1332   -3.1690   -3.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -3.1906   -3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -2.8789   -3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -2.4985   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.1757   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -1.8623    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -2.1890    1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -1.9717    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -2.3339    2.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105   -2.1272    4.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197   -2.4934    4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -1.5290    5.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.1515    4.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -0.5507    5.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -1.3707    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.0110    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -0.4670    3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.2677    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -0.8533    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.4890    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    0.9576    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2060    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.7627    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.2914    1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    0.2074    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6262   -1.8190    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -3.2999    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8600    0.1901    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1761    0.4777    2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3167    0.3405   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.7814   -1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0353    3.9840   -3.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1731    3.9391   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4544    6.4732   -3.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2103    0.6426    3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332    1.4830    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7072    4.0768   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2865   -3.5564   -5.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 43 83  1  0
 43 84  1  0
 45 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 53 93  1  0
M  END


  Mrv0541 02241209152D          

 53 58  0  0  0  0            999 V2000
    1.1680   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -4.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8830   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8325    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8830    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    1.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    0.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 32 44  1  0  0  0  0
 33 34  1  0  0  0  0
 33 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
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 45 51  1  0  0  0  0
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 46 47  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041470

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-11-20(38)23(41)25(43)30(49-11)47-8-18-21(39)24(42)28(53-32-29(44)33(45,9-34)10-48-32)31(51-18)52-27-22(40)19-15(37)6-13(35)7-17(19)50-26(27)12-3-4-14(36)16(5-12)46-2/h3-7,11,18,20-21,23-25,28-32,34-39,41-45H,8-10H2,1-2H3

> <INCHI_KEY>
IMRLHOSTHAEDEL-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.45446130773752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.9993659789999998

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762577133993197

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436130104831596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
171.29760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041470
     RDKit          3D
Isorhamnetin 3-(2G-apiosylrutinoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.1332   -3.1690   -3.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -3.1906   -3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -2.8789   -3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -2.4985   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.1757   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -1.8623    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -2.1890    1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -1.9717    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -2.3339    2.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105   -2.1272    4.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197   -2.4934    4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -1.5290    5.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.1515    4.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -0.5507    5.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -1.3707    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.0110    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -0.4670    3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.2677    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -0.8533    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.4890    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    0.9576    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2060    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.7627    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.2914    1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    0.2074    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254   -1.1777    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -1.8190    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -3.2999    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.3078    2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513   -1.8502    2.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    0.1901    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1761    0.4777    2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    0.7004    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    2.0721    1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.3405   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.7814   -1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.4859   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.3892   -2.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    0.8448   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    2.2692   -1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.6343   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    3.4359   -3.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    3.9840   -3.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    4.3717   -2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    3.9391   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    5.8470   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    6.4732   -3.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    3.5891   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    4.4312   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -2.2468   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.6324   -3.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.9463   -3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -3.3307   -5.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977   -2.1479   -3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -3.4768   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -3.8745   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -2.4302   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -2.8006    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656   -3.4392    5.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -1.3387    6.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -0.3930    6.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    1.0834    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.8816    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.8876    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    0.6682    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    0.6133   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.7734    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -3.7420    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -3.8748    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -3.3960    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -1.6549    3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8896   -1.9553    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    0.6426    3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332    1.4830    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.2368    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    2.3051    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.2274   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.8380   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.4904   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.9274   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    0.4803   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    1.7440   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    4.8718   -4.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    3.1866   -4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072    4.0768   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    6.0682   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    6.2662   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    7.0192   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    3.0843   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    3.9965   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -2.0305   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -2.6805   -3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -3.5564   -5.5148 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 29 30  1  0
 29 31  1  0
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 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
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 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
  5 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  3  1  0
 18  6  2  0
 39 20  1  0
 48 41  1  0
 15  8  1  0
 33 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  9 58  1  0
 11 59  1  0
 12 60  1  0
 14 61  1  0
 20 62  1  0
 22 63  1  0
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 28 70  1  0
 29 71  1  0
 30 72  1  0
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 33 75  1  0
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 36 78  1  0
 37 79  1  0
 38 80  1  0
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 41 82  1  0
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 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.180  -9.239   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.846  -8.469   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.846  -6.929   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.487  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.487  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.846  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.180  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.180  -6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.515  -6.929   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.153   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.153  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.821  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.821  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.153  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.487  -1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.487   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.821   0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.822   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.822  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.487  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.487  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.822  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.154  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.154  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.489  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.180   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.846   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.846   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.180   3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.153   7.699   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.487   6.929   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.822   7.699   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.154   6.929   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.489   7.699   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.487   4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.487   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.821   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.153   3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.153   4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.487   5.389   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.822   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.154   5.389   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.489   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.822   9.239   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.950   1.288   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.921   0.144   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.515   0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.674   2.302   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.180   2.623   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.242  -1.363   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.198   2.194   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.982   0.144   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.489   0.464   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   20                                                  
CONECT   12   11   13   15                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   21                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   37                                                       
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   11   19   21                                                  
CONECT   21   14   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   19   23                                                       
CONECT   25   23                                                            
CONECT   26   27   47                                                       
CONECT   27   16   26   28                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   30   32   40                                                  
CONECT   32   31   33   44                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   28   35   37                                                  
CONECT   37   17   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   31   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   33   41   43                                                  
CONECT   43   42                                                            
CONECT   44   32                                                            
CONECT   45   46   49   51   52                                             
CONECT   46   45   47   50                                                  
CONECT   47   26   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   45   48                                                       
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0041470
HETATM    1  C1  UNL     1      -6.133  -3.169  -3.232  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.828  -3.191  -3.748  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.676  -2.879  -3.063  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.704  -2.499  -1.746  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.533  -2.176  -1.028  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.651  -1.862   0.394  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.794  -2.189   1.022  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.020  -1.972   2.282  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.226  -2.334   2.879  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.510  -2.127   4.199  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.720  -2.493   4.781  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.573  -1.529   5.012  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.357  -1.151   4.460  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.396  -0.551   5.244  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.086  -1.371   3.113  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.899  -1.011   2.530  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.026  -0.467   3.237  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.714  -1.268   1.171  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.497  -0.853   0.659  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.264   0.489   0.324  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.853   0.958   1.042  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.997   0.206   0.684  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.092   0.763   1.556  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.299   0.291   1.574  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.268   0.207   0.700  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.525  -1.178   0.470  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.626  -1.819   1.680  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.915  -3.300   1.404  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.716  -1.308   2.560  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.951  -1.850   2.155  1.00  0.00           O  
HETATM   31  C21 UNL     1       6.860   0.190   2.560  1.00  0.00           C  
HETATM   32  O11 UNL     1       8.176   0.478   2.927  1.00  0.00           O  
HETATM   33  C22 UNL     1       6.635   0.700   1.185  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.774   2.072   1.053  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.317   0.341  -0.760  1.00  0.00           C  
HETATM   36  O13 UNL     1       3.054  -0.781  -1.229  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.175   0.486  -1.705  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.520   1.389  -2.747  1.00  0.00           O  
HETATM   39  C25 UNL     1      -0.149   0.845  -1.113  1.00  0.00           C  
HETATM   40  O15 UNL     1      -0.229   2.269  -1.271  1.00  0.00           O  
HETATM   41  C26 UNL     1      -1.280   2.634  -2.068  1.00  0.00           C  
HETATM   42  O16 UNL     1      -0.835   3.436  -3.116  1.00  0.00           O  
HETATM   43  C27 UNL     1      -2.035   3.984  -3.618  1.00  0.00           C  
HETATM   44  C28 UNL     1      -2.854   4.372  -2.415  1.00  0.00           C  
HETATM   45  O17 UNL     1      -4.173   3.939  -2.579  1.00  0.00           O  
HETATM   46  C29 UNL     1      -2.860   5.847  -2.154  1.00  0.00           C  
HETATM   47  O18 UNL     1      -3.454   6.473  -3.261  1.00  0.00           O  
HETATM   48  C30 UNL     1      -2.175   3.589  -1.299  1.00  0.00           C  
HETATM   49  O19 UNL     1      -1.432   4.431  -0.485  1.00  0.00           O  
HETATM   50  C31 UNL     1      -1.348  -2.247  -1.667  1.00  0.00           C  
HETATM   51  C32 UNL     1      -1.291  -2.632  -3.013  1.00  0.00           C  
HETATM   52  C33 UNL     1      -2.458  -2.946  -3.703  1.00  0.00           C  
HETATM   53  O20 UNL     1      -2.431  -3.331  -5.033  1.00  0.00           O  
HETATM   54  H1  UNL     1      -6.598  -2.148  -3.324  1.00  0.00           H  
HETATM   55  H2  UNL     1      -6.087  -3.477  -2.167  1.00  0.00           H  
HETATM   56  H3  UNL     1      -6.783  -3.875  -3.826  1.00  0.00           H  
HETATM   57  H4  UNL     1      -4.651  -2.430  -1.201  1.00  0.00           H  
HETATM   58  H5  UNL     1      -5.956  -2.801   2.240  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.766  -3.439   5.174  1.00  0.00           H  
HETATM   60  H7  UNL     1      -4.750  -1.339   6.077  1.00  0.00           H  
HETATM   61  H8  UNL     1      -2.597  -0.393   6.216  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.131   1.083   0.723  1.00  0.00           H  
HETATM   63  H10 UNL     1       1.794  -0.882   0.912  1.00  0.00           H  
HETATM   64  H11 UNL     1       2.996   1.888   1.413  1.00  0.00           H  
HETATM   65  H12 UNL     1       2.665   0.668   2.625  1.00  0.00           H  
HETATM   66  H13 UNL     1       5.136   0.613  -0.334  1.00  0.00           H  
HETATM   67  H14 UNL     1       4.674  -1.773   2.277  1.00  0.00           H  
HETATM   68  H15 UNL     1       6.543  -3.742   2.217  1.00  0.00           H  
HETATM   69  H16 UNL     1       4.968  -3.875   1.399  1.00  0.00           H  
HETATM   70  H17 UNL     1       6.466  -3.396   0.454  1.00  0.00           H  
HETATM   71  H18 UNL     1       6.496  -1.655   3.598  1.00  0.00           H  
HETATM   72  H19 UNL     1       7.890  -1.955   1.151  1.00  0.00           H  
HETATM   73  H20 UNL     1       6.210   0.643   3.329  1.00  0.00           H  
HETATM   74  H21 UNL     1       8.233   1.483   2.963  1.00  0.00           H  
HETATM   75  H22 UNL     1       7.383   0.237   0.511  1.00  0.00           H  
HETATM   76  H23 UNL     1       6.457   2.305   0.136  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.987   1.227  -0.969  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.970  -0.838  -2.226  1.00  0.00           H  
HETATM   79  H26 UNL     1       1.047  -0.490  -2.257  1.00  0.00           H  
HETATM   80  H27 UNL     1       2.298   1.927  -2.417  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.001   0.480  -1.685  1.00  0.00           H  
HETATM   82  H29 UNL     1      -1.829   1.744  -2.414  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.809   4.872  -4.250  1.00  0.00           H  
HETATM   84  H31 UNL     1      -2.503   3.187  -4.229  1.00  0.00           H  
HETATM   85  H32 UNL     1      -4.707   4.077  -1.759  1.00  0.00           H  
HETATM   86  H33 UNL     1      -3.471   6.068  -1.255  1.00  0.00           H  
HETATM   87  H34 UNL     1      -1.858   6.266  -1.991  1.00  0.00           H  
HETATM   88  H35 UNL     1      -4.249   7.019  -2.969  1.00  0.00           H  
HETATM   89  H36 UNL     1      -2.924   3.084  -0.691  1.00  0.00           H  
HETATM   90  H37 UNL     1      -0.657   3.997  -0.058  1.00  0.00           H  
HETATM   91  H38 UNL     1      -0.413  -2.031  -1.180  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.332  -2.680  -3.500  1.00  0.00           H  
HETATM   93  H40 UNL     1      -3.287  -3.556  -5.515  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   52
CONECT    4    5   57
CONECT    5    6   50   50
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   58
CONECT   10   11   12   12
CONECT   11   59
CONECT   12   13   60
CONECT   13   14   15   15
CONECT   14   61
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   39   62
CONECT   21   22
CONECT   22   23   35   63
CONECT   23   24   64   65
CONECT   24   25
CONECT   25   26   33   66
CONECT   26   27
CONECT   27   28   29   67
CONECT   28   68   69   70
CONECT   29   30   31   71
CONECT   30   72
CONECT   31   32   33   73
CONECT   32   74
CONECT   33   34   75
CONECT   34   76
CONECT   35   36   37   77
CONECT   36   78
CONECT   37   38   39   79
CONECT   38   80
CONECT   39   40   81
CONECT   40   41
CONECT   41   42   48   82
CONECT   42   43
CONECT   43   44   83   84
CONECT   44   45   46   48
CONECT   45   85
CONECT   46   47   86   87
CONECT   47   88
CONECT   48   49   89
CONECT   49   90
CONECT   50   51   91
CONECT   51   52   52   92
CONECT   52   53
CONECT   53   93
END

HMDB0041470
     RDKit          3D
Isorhamnetin 3-(2G-apiosylrutinoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.1332   -3.1690   -3.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -3.1906   -3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -2.8789   -3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -2.4985   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.1757   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -1.8623    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -2.1890    1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -1.9717    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -2.3339    2.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105   -2.1272    4.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197   -2.4934    4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -1.5290    5.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.1515    4.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -0.5507    5.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -1.3707    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.0110    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -0.4670    3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.2677    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -0.8533    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.4890    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    0.9576    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2060    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.7627    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    0.2914    1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    0.2074    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254   -1.1777    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -1.8190    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -3.2999    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.3078    2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513   -1.8502    2.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    0.1901    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1761    0.4777    2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    0.7004    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    2.0721    1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.3405   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.7814   -1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.4859   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.3892   -2.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    0.8448   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    2.2692   -1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.6343   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    3.4359   -3.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    3.9840   -3.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    4.3717   -2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    3.9391   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    5.8470   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    6.4732   -3.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    3.5891   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    4.4312   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -2.2468   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.6324   -3.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.9463   -3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -3.3307   -5.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977   -2.1479   -3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -3.4768   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -3.8745   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -2.4302   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -2.8006    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656   -3.4392    5.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -1.3387    6.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -0.3930    6.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    1.0834    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.8816    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.8876    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    0.6682    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    0.6133   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.7734    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -3.7420    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -3.8748    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -3.3960    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -1.6549    3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8896   -1.9553    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    0.6426    3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332    1.4830    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.2368    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    2.3051    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.2274   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.8380   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.4904   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.9274   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    0.4803   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    1.7440   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    4.8718   -4.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    3.1866   -4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072    4.0768   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    6.0682   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    6.2662   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    7.0192   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    3.0843   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    3.9965   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -2.0305   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -2.6805   -3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -3.5564   -5.5148 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
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 39 40  1  0
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 44 46  1  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
  5 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  3  1  0
 18  6  2  0
 39 20  1  0
 48 41  1  0
 15  8  1  0
 33 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
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 43 83  1  0
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 51 92  1  0
 53 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

165605-18-5

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C33H40O20/c1-11-20(38)23(41)25(43)30(49-11)47-8-18-21(39)24(42)28(53-32-29(44)33(45,9-34)10-48-32)31(51-18)52-27-22(40)19-15(37)6-13(35)7-17(19)50-26(27)12-3-4-14(36)16(5-12)46-2/h3-7,11,18,20-21,23-25,28-32,34-39,41-45H,8-10H2,1-2H3

InChI Key

IMRLHOSTHAEDEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
O-glycosyl compound
Chromone
Glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Ether
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112348 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041470)
Cytoplasm (HMDB: HMDB0041470)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041470)

Source

Exogenous

Food

Food (HMDB: HMDB0041470)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0041470)
Poaceae (HMDB: HMDB0041470)

Not Available

Nutrient (HMDB: HMDB0041470)

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	5.57 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.3 m³·mol⁻¹	ChemAxon
Polarizability	72.45 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	251.97	30932474
DeepCCS	[M-H]-	249.857	30932474
DeepCCS	[M-2H]-	283.096	30932474
DeepCCS	[M+Na]+	257.749	30932474
AllCCS	[M+H]+	253.6	32859911
AllCCS	[M+H-H2O]+	253.2	32859911
AllCCS	[M+NH4]+	254.0	32859911
AllCCS	[M+Na]+	254.1	32859911
AllCCS	[M-H]-	252.5	32859911
AllCCS	[M+Na-2H]-	256.2	32859911
AllCCS	[M+HCOO]-	260.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-(2G-apiosylrutinoside)	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5848.1	Standard polar	33892256
Isorhamnetin 3-(2G-apiosylrutinoside)	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5650.8	Standard non polar	33892256
Isorhamnetin 3-(2G-apiosylrutinoside)	COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	6563.3	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 - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	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 - Isorhamnetin 3-(2G-apiosylrutinoside) 10V, Positive-QTOF	splash10-066r-0208109600-2d731836979f69de4db8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 20V, Positive-QTOF	splash10-014i-0229313000-767b88e92c85c056ec5b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 40V, Positive-QTOF	splash10-066r-1429101000-e9c677c3bd405f5892d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 10V, Negative-QTOF	splash10-0aos-2815126900-dfec04317a0ebb40d74b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 20V, Negative-QTOF	splash10-014j-2924003200-3e119ccb65e96faecd8a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 40V, Negative-QTOF	splash10-014j-2944000000-5cd1f08042b62e7f7d87	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 10V, Positive-QTOF	splash10-014i-0009000200-74bba5a5c2123ebb6ceb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 20V, Positive-QTOF	splash10-0b90-0009000900-516cc0925711ef3bcdda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 10V, Negative-QTOF	splash10-0a4i-0000000900-38c83ba6f0439e9a09f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 20V, Negative-QTOF	splash10-0a4i-0005000900-e36ef6fc7a7e65ba9bc2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-(2G-apiosylrutinoside) 40V, Negative-QTOF	splash10-03di-0019000100-9cc50e3509d758bfb785	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB021429

KNApSAcK ID

C00005571

Chemspider ID

24845043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259363

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 Isorhamnetin 3-(2G-apiosylrutinoside) (HMDB0041470)

MOL for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

3D MOL for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

3D SDF for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

3D-SDF for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

PDB for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

3D PDB for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

SMILES for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

INCHI for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

Structure for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

3D Structure for HMDB0041470 (Isorhamnetin 3-(2G-apiosylrutinoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra