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Showing metabocard for Pisumflavonoside II (HMDB0037964)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:14:00 UTC
Update Date2022-03-07 02:55:34 UTC
HMDB IDHMDB0037964
Secondary Accession Numbers
  • HMDB37964
Metabolite Identification
Common NamePisumflavonoside II
DescriptionPisumflavonoside II 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. Pisumflavonoside II has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make pisumflavonoside II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pisumflavonoside II.
Structure
Data?1563863117
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037964 (Pisumflavonoside II)


  Mrv0541 05061310072D          

 77 84  0  0  0  0            999 V2000
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0037964 (Pisumflavonoside II)

HMDB0037964
     RDKit          3D
Pisumflavonoside II
133140  0  0  0  0  0  0  0  0999 V2000
    7.6940    2.2863    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    2.5849    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    3.1161    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    3.2115    2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    3.7101    3.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    4.3103    4.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050    4.7662    6.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253    4.6322    6.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    5.0711    7.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    4.0155    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134    3.5714    4.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    2.3936   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.9406   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675    0.5796   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.4607   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7014   -2.2029   -2.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -3.3385   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.3501   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -2.4101   -2.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -2.2910   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -1.1482   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3995   -4.6290   -2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -5.6332   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -5.4448   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -5.3006    0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5209   -4.5766   -3.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -1.5418   -3.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037964 (Pisumflavonoside II)


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M  END
> <DATABASE_ID>
HMDB0037964

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H56O29/c49-12-24-30(57)35(62)39(66)45(71-24)69-19-10-22(55)29-23(11-19)70-41(17-4-7-20(53)21(54)9-17)42(34(29)61)75-47-44(38(65)32(59)25(13-50)72-47)77-48-43(37(64)31(58)26(14-51)73-48)76-46-40(67)36(63)33(60)27(74-46)15-68-28(56)8-3-16-1-5-18(52)6-2-16/h1-11,24-27,30-33,35-40,43-55,57-60,62-67H,12-15H2/b8-3+

> <INCHI_KEY>
CSCMWYBIYIPMJK-FPYGCLRLSA-N

> <FORMULA>
C48H56O29

> <MOLECULAR_WEIGHT>
1096.9408

> <EXACT_MASS>
1096.29072583

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
105.14838818479377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-3.2242492843333337

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.681049242227344

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.085454368335254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855133223890784

> <JCHEM_POLAR_SURFACE_AREA>
470.35000000000025

> <JCHEM_REFRACTIVITY>
247.79510000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037964 (Pisumflavonoside II)

HMDB0037964
     RDKit          3D
Pisumflavonoside II
133140  0  0  0  0  0  0  0  0999 V2000
    7.6940    2.2863    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    2.5849    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    3.1161    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    3.2115    2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    3.7101    3.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    4.3103    4.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050    4.7662    6.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253    4.6322    6.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    5.0711    7.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    4.0155    5.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134    3.5714    4.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    2.3936   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.9406   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675    0.5796   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.4607   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.6556   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014   -2.2029   -2.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -3.3385   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.3501   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -2.4101   -2.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -2.2910   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -1.1482   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.3530   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.7567   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -1.3246   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -2.6214   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -2.8637   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -4.0411   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -5.0554   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627   -6.2547   -2.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -4.8777   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -5.9410   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -3.6592   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -0.6261    0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.5421    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375    1.2012    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    2.4281    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    3.0863    2.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0737    2.6363    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8647    3.5785    1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9873    4.7143    2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6711    5.7602    1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9574    6.0731    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614    4.3531    3.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1647    5.4756    4.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698    3.2577    4.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4764    3.7285    5.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7061    2.1921    3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7724    1.5244    4.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    3.0424    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    2.4123    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    3.0412    1.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    1.1761    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.5171    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    1.0337    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    0.0159   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    0.4623   -3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    1.1722   -3.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    2.2856   -2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -0.5807   -4.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -0.1817   -5.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -1.9990   -4.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.1025   -4.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -4.6290   -2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -5.6332   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -5.4448   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -5.3006    0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -5.8290   -1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -6.0645   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -4.5726   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -4.5766   -3.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -1.5418   -3.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -2.7768   -3.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -0.9629   -2.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8251   -0.6803   -3.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.2717   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    1.3184   -2.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    3.4209    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    2.8626    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2180    5.2466    6.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    4.5393    8.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256    3.8940    5.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3350    3.1021    3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.0986   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    2.6463   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.6055   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -2.3623   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -3.3851   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -3.5562   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7152   -4.1539   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
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 69125  1  0
 70126  1  0
 71127  1  0
 72128  1  0
 73129  1  0
 74130  1  0
 75131  1  0
 76132  1  0
 77133  1  0
M  END
Download

PDB for HMDB0037964 (Pisumflavonoside II)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    5   16                                                       
CONECT    2    6   16                                                       
CONECT    3    8   16                                                       
CONECT    4    7   17                                                       
CONECT    5    1   18                                                       
CONECT    6    2   18                                                       
CONECT    7    4   20                                                       
CONECT    8    3   28                                                       
CONECT    9   17   21                                                       
CONECT   10   19   22                                                       
CONECT   11   19   23                                                       
CONECT   12   24   49                                                       
CONECT   13   25   50                                                       
CONECT   14   26   51                                                       
CONECT   15   27   68                                                       
CONECT   16    1    2    3                                                  
CONECT   17    4    9   41                                                  
CONECT   18    5    6   52                                                  
CONECT   19   10   11   69                                                  
CONECT   20    7   21   53                                                  
CONECT   21    9   20   54                                                  
CONECT   22   10   29   55                                                  
CONECT   23   11   29   70                                                  
CONECT   24   12   30   71                                                  
CONECT   25   13   32   72                                                  
CONECT   26   14   31   73                                                  
CONECT   27   15   33   74                                                  
CONECT   28    8   56   68                                                  
CONECT   29   22   23   34                                                  
CONECT   30   24   35   57                                                  
CONECT   31   26   37   58                                                  
CONECT   32   25   38   59                                                  
CONECT   33   27   36   60                                                  
CONECT   34   29   42   61                                                  
CONECT   35   30   39   62                                                  
CONECT   36   33   40   63                                                  
CONECT   37   31   43   64                                                  
CONECT   38   32   44   65                                                  
CONECT   39   35   45   66                                                  
CONECT   40   36   46   67                                                  
CONECT   41   17   42   70                                                  
CONECT   42   34   41   75                                                  
CONECT   43   37   48   76                                                  
CONECT   44   38   47   77                                                  
CONECT   45   39   69   71                                                  
CONECT   46   40   74   76                                                  
CONECT   47   44   72   75                                                  
CONECT   48   43   73   77                                                  
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   28                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   15   28                                                       
CONECT   69   19   45                                                       
CONECT   70   23   41                                                       
CONECT   71   24   45                                                       
CONECT   72   25   47                                                       
CONECT   73   26   48                                                       
CONECT   74   27   46                                                       
CONECT   75   42   47                                                       
CONECT   76   43   46                                                       
CONECT   77   44   48                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END
Download

3D PDB for HMDB0037964 (Pisumflavonoside II)

COMPND    HMDB0037964
HETATM    1  O1  UNL     1       7.694   2.286   0.086  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.626   2.585   0.674  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.757   3.116   2.057  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.957   3.211   2.606  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.269   3.710   3.924  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.426   4.310   4.804  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.905   4.766   6.039  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.225   4.632   6.421  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.747   5.071   7.605  1.00  0.00           O  
HETATM   10  C8  UNL     1      10.078   4.015   5.523  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.613   3.571   4.317  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.478   2.394  -0.014  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.209   1.941  -1.269  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.468   0.580  -1.764  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.793  -0.461  -1.202  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.903  -1.656  -1.885  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.701  -2.203  -2.319  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.262  -3.339  -1.618  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.806  -3.350  -1.689  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.231  -2.410  -2.488  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.125  -2.291  -2.561  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.756  -1.148  -1.808  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.169  -1.353  -0.511  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.344  -0.757  -0.014  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.560  -1.325  -0.086  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.842  -2.621  -0.659  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.189  -2.864  -0.985  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.655  -4.041  -1.486  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.746  -5.055  -1.685  1.00  0.00           C  
HETATM   30  O8  UNL     1      -5.163  -6.255  -2.186  1.00  0.00           O  
HETATM   31  C23 UNL     1      -3.387  -4.878  -1.381  1.00  0.00           C  
HETATM   32  O9  UNL     1      -2.532  -5.941  -1.612  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.991  -3.659  -0.875  1.00  0.00           C  
HETATM   34  O10 UNL     1      -4.603  -0.626   0.417  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.507   0.542   0.962  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.638   1.201   1.457  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.627   2.428   2.044  1.00  0.00           C  
HETATM   38  O11 UNL     1      -6.761   3.086   2.534  1.00  0.00           O  
HETATM   39  C28 UNL     1      -8.074   2.636   2.446  1.00  0.00           C  
HETATM   40  O12 UNL     1      -8.865   3.579   1.819  1.00  0.00           O  
HETATM   41  C29 UNL     1      -8.987   4.714   2.593  1.00  0.00           C  
HETATM   42  C30 UNL     1      -9.671   5.760   1.723  1.00  0.00           C  
HETATM   43  O13 UNL     1      -8.957   6.073   0.592  1.00  0.00           O  
HETATM   44  C31 UNL     1      -9.961   4.353   3.717  1.00  0.00           C  
HETATM   45  O14 UNL     1     -10.165   5.476   4.500  1.00  0.00           O  
HETATM   46  C32 UNL     1      -9.370   3.258   4.536  1.00  0.00           C  
HETATM   47  O15 UNL     1      -8.476   3.729   5.486  1.00  0.00           O  
HETATM   48  C33 UNL     1      -8.706   2.192   3.727  1.00  0.00           C  
HETATM   49  O16 UNL     1      -7.772   1.524   4.527  1.00  0.00           O  
HETATM   50  C34 UNL     1      -4.373   3.042   2.142  1.00  0.00           C  
HETATM   51  C35 UNL     1      -3.234   2.412   1.657  1.00  0.00           C  
HETATM   52  O17 UNL     1      -1.987   3.041   1.761  1.00  0.00           O  
HETATM   53  C36 UNL     1      -3.288   1.176   1.070  1.00  0.00           C  
HETATM   54  C37 UNL     1      -2.180   0.517   0.573  1.00  0.00           C  
HETATM   55  O18 UNL     1      -1.064   1.034   0.640  1.00  0.00           O  
HETATM   56  O19 UNL     1      -0.062   0.016  -2.028  1.00  0.00           O  
HETATM   57  C38 UNL     1      -0.241   0.462  -3.342  1.00  0.00           C  
HETATM   58  C39 UNL     1      -1.559   1.172  -3.544  1.00  0.00           C  
HETATM   59  O20 UNL     1      -1.706   2.286  -2.730  1.00  0.00           O  
HETATM   60  C40 UNL     1       0.027  -0.581  -4.338  1.00  0.00           C  
HETATM   61  O21 UNL     1      -0.579  -0.182  -5.552  1.00  0.00           O  
HETATM   62  C41 UNL     1      -0.423  -1.999  -4.044  1.00  0.00           C  
HETATM   63  O22 UNL     1      -1.769  -2.103  -4.319  1.00  0.00           O  
HETATM   64  O23 UNL     1       1.400  -4.629  -2.381  1.00  0.00           O  
HETATM   65  C42 UNL     1       1.820  -5.633  -1.520  1.00  0.00           C  
HETATM   66  C43 UNL     1       1.616  -5.445  -0.068  1.00  0.00           C  
HETATM   67  O24 UNL     1       0.313  -5.301   0.299  1.00  0.00           O  
HETATM   68  C44 UNL     1       3.333  -5.829  -1.724  1.00  0.00           C  
HETATM   69  O25 UNL     1       3.990  -6.064  -0.536  1.00  0.00           O  
HETATM   70  C45 UNL     1       3.859  -4.573  -2.386  1.00  0.00           C  
HETATM   71  O26 UNL     1       3.521  -4.577  -3.698  1.00  0.00           O  
HETATM   72  C46 UNL     1       5.761  -1.542  -3.107  1.00  0.00           C  
HETATM   73  O27 UNL     1       6.026  -2.777  -3.729  1.00  0.00           O  
HETATM   74  C47 UNL     1       7.100  -0.963  -2.800  1.00  0.00           C  
HETATM   75  O28 UNL     1       7.825  -0.680  -3.970  1.00  0.00           O  
HETATM   76  C48 UNL     1       6.950   0.272  -1.957  1.00  0.00           C  
HETATM   77  O29 UNL     1       7.508   1.318  -2.701  1.00  0.00           O  
HETATM   78  H1  UNL     1       5.918   3.421   2.612  1.00  0.00           H  
HETATM   79  H2  UNL     1       8.772   2.863   1.948  1.00  0.00           H  
HETATM   80  H3  UNL     1       6.394   4.431   4.533  1.00  0.00           H  
HETATM   81  H4  UNL     1       7.218   5.247   6.737  1.00  0.00           H  
HETATM   82  H5  UNL     1       9.710   4.539   8.495  1.00  0.00           H  
HETATM   83  H6  UNL     1      11.126   3.894   5.806  1.00  0.00           H  
HETATM   84  H7  UNL     1      10.335   3.102   3.667  1.00  0.00           H  
HETATM   85  H8  UNL     1       4.073   2.099  -1.417  1.00  0.00           H  
HETATM   86  H9  UNL     1       5.601   2.646  -2.081  1.00  0.00           H  
HETATM   87  H10 UNL     1       5.088   0.605  -2.856  1.00  0.00           H  
HETATM   88  H11 UNL     1       5.333  -2.362  -1.139  1.00  0.00           H  
HETATM   89  H12 UNL     1       3.829  -3.385  -0.695  1.00  0.00           H  
HETATM   90  H13 UNL     1       1.210  -3.556  -0.809  1.00  0.00           H  
HETATM   91  H14 UNL     1      -0.590  -3.180  -2.223  1.00  0.00           H  
HETATM   92  H15 UNL     1      -1.757  -0.924  -2.376  1.00  0.00           H  
HETATM   93  H16 UNL     1      -5.925  -2.075  -0.842  1.00  0.00           H  
HETATM   94  H17 UNL     1      -6.715  -4.154  -1.718  1.00  0.00           H  
HETATM   95  H18 UNL     1      -6.090  -6.491  -2.435  1.00  0.00           H  
HETATM   96  H19 UNL     1      -1.560  -5.851  -1.432  1.00  0.00           H  
HETATM   97  H20 UNL     1      -1.957  -3.498  -0.585  1.00  0.00           H  
HETATM   98  H21 UNL     1      -6.557   0.637   1.337  1.00  0.00           H  
HETATM   99  H22 UNL     1      -8.087   1.699   1.788  1.00  0.00           H  
HETATM  100  H23 UNL     1      -8.077   5.085   3.043  1.00  0.00           H  
HETATM  101  H24 UNL     1      -9.815   6.661   2.335  1.00  0.00           H  
HETATM  102  H25 UNL     1     -10.682   5.372   1.430  1.00  0.00           H  
HETATM  103  H26 UNL     1      -8.384   5.338   0.257  1.00  0.00           H  
HETATM  104  H27 UNL     1     -10.899   4.001   3.219  1.00  0.00           H  
HETATM  105  H28 UNL     1     -10.998   5.303   5.025  1.00  0.00           H  
HETATM  106  H29 UNL     1     -10.196   2.769   5.131  1.00  0.00           H  
HETATM  107  H30 UNL     1      -8.347   2.984   6.140  1.00  0.00           H  
HETATM  108  H31 UNL     1      -9.520   1.457   3.456  1.00  0.00           H  
HETATM  109  H32 UNL     1      -8.090   0.614   4.680  1.00  0.00           H  
HETATM  110  H33 UNL     1      -4.352   3.999   2.600  1.00  0.00           H  
HETATM  111  H34 UNL     1      -1.943   3.957   2.194  1.00  0.00           H  
HETATM  112  H35 UNL     1       0.548   1.265  -3.475  1.00  0.00           H  
HETATM  113  H36 UNL     1      -1.508   1.568  -4.605  1.00  0.00           H  
HETATM  114  H37 UNL     1      -2.445   0.558  -3.505  1.00  0.00           H  
HETATM  115  H38 UNL     1      -2.199   2.109  -1.905  1.00  0.00           H  
HETATM  116  H39 UNL     1       1.133  -0.571  -4.592  1.00  0.00           H  
HETATM  117  H40 UNL     1      -0.309  -0.700  -6.316  1.00  0.00           H  
HETATM  118  H41 UNL     1       0.142  -2.676  -4.683  1.00  0.00           H  
HETATM  119  H42 UNL     1      -2.121  -3.003  -4.423  1.00  0.00           H  
HETATM  120  H43 UNL     1       1.337  -6.575  -1.837  1.00  0.00           H  
HETATM  121  H44 UNL     1       2.295  -4.709   0.415  1.00  0.00           H  
HETATM  122  H45 UNL     1       1.969  -6.430   0.410  1.00  0.00           H  
HETATM  123  H46 UNL     1       0.228  -4.848   1.174  1.00  0.00           H  
HETATM  124  H47 UNL     1       3.520  -6.670  -2.408  1.00  0.00           H  
HETATM  125  H48 UNL     1       3.876  -7.025  -0.247  1.00  0.00           H  
HETATM  126  H49 UNL     1       4.926  -4.575  -2.216  1.00  0.00           H  
HETATM  127  H50 UNL     1       3.434  -3.634  -4.014  1.00  0.00           H  
HETATM  128  H51 UNL     1       5.219  -0.978  -3.929  1.00  0.00           H  
HETATM  129  H52 UNL     1       6.846  -3.210  -3.344  1.00  0.00           H  
HETATM  130  H53 UNL     1       7.719  -1.743  -2.262  1.00  0.00           H  
HETATM  131  H54 UNL     1       7.284  -0.894  -4.772  1.00  0.00           H  
HETATM  132  H55 UNL     1       7.462   0.054  -1.013  1.00  0.00           H  
HETATM  133  H56 UNL     1       8.445   1.058  -2.979  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   78
CONECT    4    5   79
CONECT    5    6    6   11
CONECT    6    7   80
CONECT    7    8    8   81
CONECT    8    9   10
CONECT    9   82
CONECT   10   11   11   83
CONECT   11   84
CONECT   12   13
CONECT   13   14   85   86
CONECT   14   15   76   87
CONECT   15   16
CONECT   16   17   72   88
CONECT   17   18
CONECT   18   19   70   89
CONECT   19   20   64   90
CONECT   20   21
CONECT   21   22   62   91
CONECT   22   23   56   92
CONECT   23   24
CONECT   24   25   25   54
CONECT   25   26   34
CONECT   26   27   27   33
CONECT   27   28   93
CONECT   28   29   29   94
CONECT   29   30   31
CONECT   30   95
CONECT   31   32   33   33
CONECT   32   96
CONECT   33   97
CONECT   34   35
CONECT   35   36   36   53
CONECT   36   37   98
CONECT   37   38   50   50
CONECT   38   39
CONECT   39   40   48   99
CONECT   40   41
CONECT   41   42   44  100
CONECT   42   43  101  102
CONECT   43  103
CONECT   44   45   46  104
CONECT   45  105
CONECT   46   47   48  106
CONECT   47  107
CONECT   48   49  108
CONECT   49  109
CONECT   50   51  110
CONECT   51   52   53   53
CONECT   52  111
CONECT   53   54
CONECT   54   55   55
CONECT   56   57
CONECT   57   58   60  112
CONECT   58   59  113  114
CONECT   59  115
CONECT   60   61   62  116
CONECT   61  117
CONECT   62   63  118
CONECT   63  119
CONECT   64   65
CONECT   65   66   68  120
CONECT   66   67  121  122
CONECT   67  123
CONECT   68   69   70  124
CONECT   69  125
CONECT   70   71  126
CONECT   71  127
CONECT   72   73   74  128
CONECT   73  129
CONECT   74   75   76  130
CONECT   75  131
CONECT   76   77  132
CONECT   77  133
END
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SMILES for HMDB0037964 (Pisumflavonoside II)

OCC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O
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INCHI for HMDB0037964 (Pisumflavonoside II)

InChI=1S/C48H56O29/c49-12-24-30(57)35(62)39(66)45(71-24)69-19-10-22(55)29-23(11-19)70-41(17-4-7-20(53)21(54)9-17)42(34(29)61)75-47-44(38(65)32(59)25(13-50)72-47)77-48-43(37(64)31(58)26(14-51)73-48)76-46-40(67)36(63)33(60)27(74-46)15-68-28(56)8-3-16-1-5-18(52)6-2-16/h1-11,24-27,30-33,35-40,43-55,57-60,62-67H,12-15H2/b8-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-Pisumflavonoside IIHMDB
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC48H56O29
Average Molecular Weight1096.9408
Monoisotopic Molecular Weight1096.29072583
IUPAC Name[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H56O29/c49-12-24-30(57)35(62)39(66)45(71-24)69-19-10-22(55)29-23(11-19)70-41(17-4-7-20(53)21(54)9-17)42(34(29)61)75-47-44(38(65)32(59)25(13-50)72-47)77-48-43(37(64)31(58)26(14-51)73-48)76-46-40(67)36(63)33(60)27(74-46)15-68-28(56)8-3-16-1-5-18(52)6-2-16/h1-11,24-27,30-33,35-40,43-55,57-60,62-67H,12-15H2/b8-3+
InChI KeyCSCMWYBIYIPMJK-FPYGCLRLSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Oligosaccharide
  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Coumaric acid ester
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Glycosyl compound
  • Chromone
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Styrene
  • Fatty acid ester
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.76 g/LALOGPS
logP0.19ALOGPS
logP-3.2ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.09ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area470.35 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity247.8 m³·mol⁻¹ChemAxon
Polarizability105.15 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+331.87330932474
DeepCCS[M-H]-330.14430932474
DeepCCS[M-2H]-364.17830932474
DeepCCS[M+Na]+338.19630932474
AllCCS[M+H]+289.032859911
AllCCS[M+H-H2O]+289.932859911
AllCCS[M+NH4]+288.032859911
AllCCS[M+Na]+287.732859911
AllCCS[M-H]-282.232859911
AllCCS[M+Na-2H]-287.732859911
AllCCS[M+HCOO]-293.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 10V, Positive-QTOFsplash10-00vj-5202908503-45cf9b92e28c8481f5dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 20V, Positive-QTOFsplash10-0hr1-1304907301-becae99954d0eaaee1e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 40V, Positive-QTOFsplash10-0j6r-2616906100-e533c007f5e48f2224b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 10V, Negative-QTOFsplash10-01r2-6901415203-5bb342cf0581f3f16b582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 20V, Negative-QTOFsplash10-03fr-2901403101-1e79fe9a544a7ed47b672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 40V, Negative-QTOFsplash10-03fr-1914502002-e28b54bbd63bc1ef9d462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 10V, Positive-QTOFsplash10-000j-4000000009-655d8a874c1c77f188a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 20V, Positive-QTOFsplash10-000i-1000000009-57e72acee72a6c41c8382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 40V, Positive-QTOFsplash10-000i-0000000009-32ed972c737432f6781f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 10V, Negative-QTOFsplash10-0002-9000000000-e6a488a9874abaf57e572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 20V, Negative-QTOFsplash10-000t-9000000005-80884efb2025586538072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pisumflavonoside II 40V, Negative-QTOFsplash10-001i-1000000009-5dfefd961eb1d7ac7c9c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017138
KNApSAcK IDC00033306
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752258
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .