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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:40:15 UTC

Update Date

2021-09-23 23:40:15 UTC

HMDB ID

HMDB0303149

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 7-O-beta-D-rutinoside

Description

Apigenin 7-o-beta-d-rutinoside, also known as rhoifolin or apigenin-7-O-rhamnoglucoside, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Apigenin 7-o-beta-d-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Apigenin 7-o-beta-d-rutinoside can be found in carrot, orange mint, and wild carrot, which makes apigenin 7-o-beta-d-rutinoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241220382D          

 41 45  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5557   -1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
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 35 38  1  6  0  0  0
 36 41  1  1  0  0  0
  2 26  1  0  0  0  0
M  END

HMDB0303149
     RDKit          3D
Apigenin 7-O-beta-D-rutinoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.1343    3.4410    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.9196    0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2837    1.5420   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4838   -0.6336   -0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6125    1.0682   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    2.4318   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241220382D          

 41 45  0  0  0  0            999 V2000
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   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2671   -1.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9661   -3.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434   -3.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012   -3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4135   -1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5557   -1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 41  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  6  0  0  0
 33 34  1  0  0  0  0
 33 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 37  1  6  0  0  0
 35 36  1  0  0  0  0
 35 38  1  6  0  0  0
 36 41  1  1  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303149

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <INCHI_KEY>
RPMNUQRUHXIGHK-PYXJVEIZSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.73629323701998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.285304638666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933322758571402

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3054969598434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394505

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
135.92789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhoifolin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303149
     RDKit          3D
Apigenin 7-O-beta-D-rutinoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.1343    3.4410    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.9196    0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2837    1.5420   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.2253   -0.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4838   -0.6336   -0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -1.2902   -1.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6575   -0.9656   -2.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3532    0.3804   -2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    1.0682   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    2.4318   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    3.1905   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    4.5663   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    2.5997   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    3.3478    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    4.5887    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    2.6873    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    1.3285    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.6045    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    1.2085    3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184    0.4482    3.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536   -0.9093    4.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -1.6110    4.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   -1.5366    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344   -0.7560    2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    0.6702    0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.2322    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.4930   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -1.5641   -3.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -2.8817   -3.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554   -3.6994   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -3.7112   -5.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -3.5096   -2.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1228   -3.7745   -0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -2.7946   -1.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2606   -3.2503   -2.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908   -0.1877   -0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7901    0.7448   -0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.0024    1.4096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5207   -0.5126    2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    1.5013    1.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1566    1.8803    2.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    3.7993   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    3.8416    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    3.7950    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.5828    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    0.1404   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.9563   -2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -1.4984   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    2.9477   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    5.0115   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    3.2888    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    2.2716    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    0.9983    4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675   -1.7529    5.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -2.6032    3.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -1.2380    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.5647   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -2.8880   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -4.7421   -4.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -3.3638   -5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -3.7043   -6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -4.5279   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -4.2086   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -3.0830   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -2.6772   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -1.2131   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626    0.5920   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.4636    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891   -1.2324    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    2.0336    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    1.9058    3.3499 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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 27  9  1  0
 26 13  1  0
 24 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  6
  6 47  1  6
  7 48  1  1
 10 49  1  0
 12 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  1
 30 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  6
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  6
 41 71  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      -6.490  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.490  -5.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -3.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.823  -2.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.823  -5.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.489  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.155  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.155  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.178  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.512  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.823  -7.314   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.490  -7.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.846  -0.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.824  -5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.179  -0.027   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.959   1.301   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.499   1.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.259  -0.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.478  -1.379   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.938  -1.367   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.157  -2.694   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -13.799  -0.064   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.280   2.616   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.200   2.640   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.981   3.968   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -14.905  -2.738   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -16.232  -3.518   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.221  -5.058   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.882  -5.818   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.554  -5.039   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.565  -3.499   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -14.870  -7.358   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -12.214  -5.799   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -17.549  -5.839   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -17.572  -2.759   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.237  -2.719   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   19   26                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   18                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   15                                                            
CONECT   19    2    3                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   41                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25    2                                                       
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21   30                                                       
CONECT   30   29                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   41                                                  
CONECT   37   34                                                            
CONECT   38   35                                                            
CONECT   39   33                                                            
CONECT   40   32                                                            
CONECT   41   24   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0303149
HETATM    1  C1  UNL     1      -3.134   3.441   0.779  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.164   1.920   0.741  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.284   1.542  -0.570  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.554   0.225  -0.802  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.484  -0.634  -0.600  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.071  -1.290  -1.730  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.657  -0.966  -2.161  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.353   0.380  -2.171  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.612   1.068  -1.503  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.724   2.432  -1.678  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.676   3.191  -1.034  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.798   4.566  -1.202  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.575   2.600  -0.170  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.532   3.348   0.479  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.591   4.589   0.285  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.399   2.687   1.330  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.276   1.329   1.494  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.191   0.604   2.396  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.190   1.209   3.102  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.018   0.448   3.938  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.854  -0.909   4.073  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.686  -1.611   4.902  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.835  -1.537   3.356  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.034  -0.756   2.539  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.340   0.670   0.845  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.495   1.232   0.032  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.517   0.493  -0.637  1.00  0.00           C  
HETATM   28  O8  UNL     1      -0.531  -1.564  -3.436  1.00  0.00           O  
HETATM   29  C21 UNL     1      -0.203  -2.882  -3.230  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.255  -3.699  -4.509  1.00  0.00           C  
HETATM   31  O9  UNL     1      -1.494  -3.711  -5.102  1.00  0.00           O  
HETATM   32  C23 UNL     1      -0.945  -3.510  -2.100  1.00  0.00           C  
HETATM   33  O10 UNL     1      -0.123  -3.774  -0.999  1.00  0.00           O  
HETATM   34  C24 UNL     1      -2.167  -2.795  -1.640  1.00  0.00           C  
HETATM   35  O11 UNL     1      -3.261  -3.250  -2.379  1.00  0.00           O  
HETATM   36  C25 UNL     1      -4.791  -0.188  -0.068  1.00  0.00           C  
HETATM   37  O12 UNL     1      -5.790   0.745  -0.394  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.509  -0.002   1.410  1.00  0.00           C  
HETATM   39  O13 UNL     1      -5.521  -0.513   2.212  1.00  0.00           O  
HETATM   40  C27 UNL     1      -4.347   1.501   1.592  1.00  0.00           C  
HETATM   41  O14 UNL     1      -4.157   1.880   2.892  1.00  0.00           O  
HETATM   42  H1  UNL     1      -3.822   3.799  -0.040  1.00  0.00           H  
HETATM   43  H2  UNL     1      -2.110   3.842   0.615  1.00  0.00           H  
HETATM   44  H3  UNL     1      -3.576   3.795   1.720  1.00  0.00           H  
HETATM   45  H4  UNL     1      -2.193   1.583   1.187  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.799   0.140  -1.902  1.00  0.00           H  
HETATM   47  H6  UNL     1      -2.728  -0.956  -2.577  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.029  -1.498  -1.475  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.033   2.948  -2.353  1.00  0.00           H  
HETATM   50  H9  UNL     1       1.145   5.011  -1.832  1.00  0.00           H  
HETATM   51  H10 UNL     1       5.150   3.289   1.837  1.00  0.00           H  
HETATM   52  H11 UNL     1       6.360   2.272   3.029  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.803   0.998   4.475  1.00  0.00           H  
HETATM   54  H13 UNL     1       7.467  -1.753   5.881  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.712  -2.603   3.468  1.00  0.00           H  
HETATM   56  H15 UNL     1       4.238  -1.238   1.976  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.502  -0.565  -0.442  1.00  0.00           H  
HETATM   58  H17 UNL     1       0.891  -2.888  -2.940  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.009  -4.742  -4.219  1.00  0.00           H  
HETATM   60  H19 UNL     1       0.548  -3.364  -5.196  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.475  -3.704  -6.090  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.276  -4.528  -2.461  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.686  -4.209  -0.312  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.337  -3.083  -0.563  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.429  -2.677  -3.164  1.00  0.00           H  
HETATM   66  H25 UNL     1      -5.128  -1.213  -0.309  1.00  0.00           H  
HETATM   67  H26 UNL     1      -6.063   0.592  -1.316  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.528  -0.464   1.614  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.989  -1.232   1.697  1.00  0.00           H  
HETATM   70  H29 UNL     1      -5.234   2.034   1.172  1.00  0.00           H  
HETATM   71  H30 UNL     1      -5.048   1.906   3.350  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   34   47
CONECT    7    8   28   48
CONECT    8    9
CONECT    9   10   10   27
CONECT   10   11   49
CONECT   11   12   13   13
CONECT   12   50
CONECT   13   14   26
CONECT   14   15   15   16
CONECT   16   17   17   51
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   52
CONECT   20   21   21   53
CONECT   21   22   23
CONECT   22   54
CONECT   23   24   24   55
CONECT   24   56
CONECT   25   26
CONECT   26   27   27
CONECT   27   57
CONECT   28   29
CONECT   29   30   32   58
CONECT   30   31   59   60
CONECT   31   61
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   64
CONECT   35   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70
CONECT   41   71
END

HMDB0303149
     RDKit          3D
Apigenin 7-O-beta-D-rutinoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.1343    3.4410    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.9196    0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2837    1.5420   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.2253   -0.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4838   -0.6336   -0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -1.2902   -1.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6575   -0.9656   -2.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3532    0.3804   -2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    1.0682   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    2.4318   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    3.1905   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    4.5663   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    2.5997   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    3.3478    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    4.5887    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    2.6873    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    1.3285    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.6045    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    1.2085    3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184    0.4482    3.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536   -0.9093    4.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -1.6110    4.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   -1.5366    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344   -0.7560    2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    0.6702    0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.2322    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.4930   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -1.5641   -3.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -2.8817   -3.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554   -3.6994   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -3.7112   -5.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -3.5096   -2.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1228   -3.7745   -0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -2.7946   -1.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2606   -3.2503   -2.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908   -0.1877   -0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7901    0.7448   -0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.0024    1.4096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5207   -0.5126    2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    1.5013    1.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1566    1.8803    2.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    3.7993   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    3.8416    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    3.7950    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.5828    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    0.1404   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.9563   -2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -1.4984   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    2.9477   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    5.0115   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    3.2888    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    2.2716    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    0.9983    4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675   -1.7529    5.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -2.6032    3.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -1.2380    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.5647   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -2.8880   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -4.7421   -4.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -3.3638   -5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -3.7043   -6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -4.5279   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -4.2086   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -3.0830   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -2.6772   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -1.2131   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626    0.5920   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.4636    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891   -1.2324    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    2.0336    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    1.9058    3.3499 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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 27  9  1  0
 26 13  1  0
 24 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  6
  6 47  1  6
  7 48  1  1
 10 49  1  0
 12 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  1
 30 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  6
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  6
 41 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one	ChEBI
Apigenin-7-O-rhamnoglucoside	ChEBI
Rhoifolin	ChEBI
Rhoifoloside	ChEBI
7-((2-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one	Generator
7-((2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one	Generator
Apigenin 7-O-b-D-rutinoside	Generator
Apigenin 7-O-β-D-rutinoside	Generator

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.5187

Monoisotopic Molecular Weight

578.163555668

IUPAC Name

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

Traditional Name

rhoifolin

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

InChI Key

RPMNUQRUHXIGHK-PYXJVEIZSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

disaccharide derivative (CHEBI:31227 )
dihydroxyflavone (CHEBI:31227 )
glycosyloxyflavone (CHEBI:31227 )
neohesperidoside (CHEBI:31227 )
flavones (C12627 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303149)

Food

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Herb and spice

Herb

Orange mint (FooDB: FOOD00110)

Process

Not Available

Role

Not Available

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
logP	0	ALOGPS
logP	-0.29	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.93 m³·mol⁻¹	ChemAxon
Polarizability	56.74 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
AllCCS	[M+H]+	228.59	32859911
AllCCS	[M+H-H2O]+	227.211	32859911
AllCCS	[M+Na]+	230.185	32859911
AllCCS	[M+NH4]+	229.834	32859911
AllCCS	[M-H]-	222.185	32859911
AllCCS	[M+Na-2H]-	224.163	32859911
AllCCS	[M+HCOO]-	226.478	32859911
DeepCCS	[M+H]+	222.408	30932474
DeepCCS	[M-H]-	220.443	30932474
DeepCCS	[M-2H]-	254.264	30932474
DeepCCS	[M+Na]+	228.487	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1371 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2038.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	117.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	332.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	388.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	483.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	693.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	398.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1281.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	368.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	164.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside ESI-TOF 40V, Negative-QTOF	splash10-002r-0905000000-7987816fb8648b0eea18	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside ESI-TOF 10V, Negative-QTOF	splash10-002r-0905000000-7987816fb8648b0eea18	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside ESI-TOF 20V, Negative-QTOF	splash10-002r-0905000000-7987816fb8648b0eea18	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside ESI-TOF , Negative-QTOF	splash10-004i-0000092000-fe08120bacfe47df17f2	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside ESI-TOF 30V, Negative-QTOF	splash10-004i-0000092000-fe08120bacfe47df17f2	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside ESI-TOF 40V, Negative-QTOF	splash10-004i-0000092000-fe08120bacfe47df17f2	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside LC-ESI-QFT 40V, positive-QTOF	splash10-001i-0000900000-0e57f1f59429661a74d1	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside LC-ESI-IT 40V, positive-QTOF	splash10-00di-0090000000-99129ef4591876751de6	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 10V, Positive-QTOF	splash10-00di-0290750000-55a6ae16cf519467ed4f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 20V, Positive-QTOF	splash10-00di-0190300000-06d3ee053e5687568b07	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 40V, Positive-QTOF	splash10-00di-1390100000-f2c461f6351166e6fd45	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 10V, Negative-QTOF	splash10-02vi-4482980000-bf876ac84a2dcad10a60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 20V, Negative-QTOF	splash10-014i-2591410000-6e87958379dbe1b68313	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 40V, Negative-QTOF	splash10-014i-6490000000-3ea18c33c05e3b5b5b90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 10V, Positive-QTOF	splash10-00fr-0090040000-5360a5a561c2a6bbb4a8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 20V, Positive-QTOF	splash10-00f0-0090910000-02c6a8c796e474e00fb9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 10V, Negative-QTOF	splash10-004i-0000190000-48e73583084c06ab4561	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 20V, Negative-QTOF	splash10-00pi-0050790000-9b843f6502778be0c2e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-rutinoside 40V, Negative-QTOF	splash10-014i-0090010000-76c066300921436abb72	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

APIGENIN-7-O-NEOHESPERIDOSIDE

BiGG ID

Not Available

Wikipedia Link

Rhoifolin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

31227

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Apigenin 7-O-beta-D-rutinoside (HMDB0303149)

MOL for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

3D MOL for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

3D SDF for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

3D-SDF for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

PDB for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

3D PDB for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

SMILES for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

INCHI for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

Structure for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

3D Structure for HMDB0303149 (Apigenin 7-O-beta-D-rutinoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra