Hmdb loader

Showing metabocard for Hispiduloside (HMDB0302930)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:52:02 UTC
Update Date2021-09-23 21:52:04 UTC
HMDB IDHMDB0302930
Secondary Accession NumbersNone
Metabolite Identification
Common NameHispiduloside
DescriptionHispiduloside 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. Hispiduloside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hispiduloside can be found in rosemary and sweet marjoram, which makes hispiduloside a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302930 (Hispiduloside)


  Mrv0541 02241223372D          

 33 36  0  0  0  0            999 V2000
    2.4225    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -2.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -2.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302930 (Hispiduloside)

HMDB0302930
     RDKit          3D
Hispiduloside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.1915   -2.8894    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -2.0576    1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -1.4564    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -0.1832    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.6439    0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.5545    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.5207   -0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.0224   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    0.6078   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    0.2998   -2.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    0.1655    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6273    0.2842    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    1.3740    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    2.4640    1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.7867    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    2.7791    0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    0.3440    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.3696    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.1395    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.4671    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    0.2027   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    1.4762   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    2.1524   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331    1.5767   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    2.2662   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165    0.2968   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788   -0.3822   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.7458    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -2.3474    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -3.5092    1.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.6421    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -2.1588    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -3.4349    1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -3.4688    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -3.6226   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -2.2563   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.3252    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -1.0810   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    0.0928   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    1.6728   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869    1.0487   -3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -0.7511    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846    1.2235    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.1273    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852    3.3148    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    2.0959    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    2.6315   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    1.3479   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936    1.9757   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    3.1653   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4302    2.1861   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0001   -0.1703   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -1.3851    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.2980    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -3.8375    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 15  6  1  0
 31 18  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 33 55  1  0
M  END
Download

3D SDF for HMDB0302930 (Hispiduloside)


  Mrv0541 02241223372D          

 33 36  0  0  0  0            999 V2000
    2.4225    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -2.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -2.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302930

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3

> <INCHI_KEY>
GCLAFEGUXXHIFT-UHFFFAOYSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.222169453039484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.28094977466666704

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.245066558048851

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.56813108869414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981798

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
111.52149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302930 (Hispiduloside)

HMDB0302930
     RDKit          3D
Hispiduloside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.1915   -2.8894    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -2.0576    1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -1.4564    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -0.1832    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.6439    0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.5545    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.5207   -0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.0224   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    0.6078   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    0.2998   -2.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    0.1655    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6273    0.2842    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    1.3740    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    2.4640    1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.7867    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    2.7791    0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    0.3440    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.3696    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.1395    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.4671    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    0.2027   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    1.4762   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    2.1524   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331    1.5767   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    2.2662   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165    0.2968   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788   -0.3822   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.7458    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -2.3474    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -3.5092    1.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.6421    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -2.1588    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -3.4349    1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -3.4688    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -3.6226   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -2.2563   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.3252    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -1.0810   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    0.0928   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    1.6728   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869    1.0487   -3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -0.7511    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846    1.2235    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.1273    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852    3.3148    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    2.0959    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    2.6315   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    1.3479   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936    1.9757   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    3.1653   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4302    2.1861   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0001   -0.1703   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -1.3851    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.2980    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -3.8375    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 15  6  1  0
 31 18  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 33 55  1  0
M  END
Download

PDB for HMDB0302930 (Hispiduloside)

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  O   UNK     0       4.522   0.944   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.307   0.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.957   0.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957   2.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.608   3.172   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.607   2.430   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.607   0.944   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.608   0.203   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.608  -1.349   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.957  -2.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.307  -1.349   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.522  -2.092   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.872  -1.349   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.307   5.467   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.957   4.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.957   3.172   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.307   2.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.522   3.172   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.522   4.724   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.872   5.467   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.172   3.172   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.957  -3.577   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.239  -4.319   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.509  -4.859   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.185  -4.859   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.522  -5.467   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.197  -5.467   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.239  -3.172   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.509  -3.712   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.185  -3.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.522  -4.319   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.197  -4.319   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.522  -3.172   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16    6   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21    4                                                            
CONECT   22   10   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   23   28   30                                                  
CONECT   30   29   31   33                                                  
CONECT   31   25   30   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END
Download

3D PDB for HMDB0302930 (Hispiduloside)

COMPND    HMDB0302930
HETATM    1  C1  UNL     1      -2.191  -2.889   0.368  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.590  -2.058   1.383  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.391  -1.456   1.038  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.348  -0.183   0.527  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.408   0.644   0.298  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.748   0.555   0.513  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.496   0.521  -0.674  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.752   0.022  -0.430  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.782   0.608  -1.397  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.446   0.300  -2.709  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.218   0.165   0.979  1.00  0.00           C  
HETATM   12  O5  UNL     1      -6.627   0.284   0.937  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.704   1.374   1.689  1.00  0.00           C  
HETATM   14  O6  UNL     1      -5.565   2.464   1.599  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.313   1.787   1.255  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.480   2.779   0.275  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.916   0.344   0.198  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.083  -0.370   0.374  1.00  0.00           C  
HETATM   19  O8  UNL     1       3.250   0.139   0.062  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.400  -0.467   0.197  1.00  0.00           C  
HETATM   21  C13 UNL     1       5.646   0.203  -0.187  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.560   1.476  -0.687  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.682   2.152  -1.062  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.933   1.577  -0.949  1.00  0.00           C  
HETATM   25  O9  UNL     1       9.096   2.266  -1.333  1.00  0.00           O  
HETATM   26  C17 UNL     1       8.017   0.297  -0.446  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.879  -0.382  -0.069  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.365  -1.746   0.710  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.182  -2.347   1.061  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.096  -3.509   1.533  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.016  -1.642   0.888  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.796  -2.159   1.208  1.00  0.00           C  
HETATM   33  O11 UNL     1       0.757  -3.435   1.721  1.00  0.00           O  
HETATM   34  H1  UNL     1      -3.039  -3.469   0.786  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.459  -3.623  -0.025  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.483  -2.256  -0.500  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.092  -0.325   1.088  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.724  -1.081  -0.659  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.753   0.093  -1.195  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.918   1.673  -1.205  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.687   1.049  -3.326  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.027  -0.751   1.574  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.885   1.223   0.943  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.628   1.127   2.786  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.085   3.315   1.524  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.668   2.096   2.074  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.885   2.632  -0.497  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.975   1.348  -0.208  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.594   1.976  -0.796  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.603   3.165  -1.459  1.00  0.00           H  
HETATM   51  H18 UNL     1       9.430   2.186  -2.278  1.00  0.00           H  
HETATM   52  H19 UNL     1       9.000  -0.170  -0.351  1.00  0.00           H  
HETATM   53  H20 UNL     1       6.983  -1.385   0.322  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.269  -2.298   0.847  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.135  -3.837   1.964  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   17
CONECT    5    6
CONECT    6    7   15   37
CONECT    7    8
CONECT    8    9   11   38
CONECT    9   10   39   40
CONECT   10   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   46
CONECT   16   47
CONECT   17   18   18   48
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   28   28
CONECT   21   22   22   27
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   26
CONECT   25   51
CONECT   26   27   27   52
CONECT   27   53
CONECT   28   29   54
CONECT   29   30   30   31
CONECT   31   32   32
CONECT   32   33
CONECT   33   55
END
Download

SMILES for HMDB0302930 (Hispiduloside)

COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O
Download

INCHI for HMDB0302930 (Hispiduloside)

InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC22H22O11
Average Molecular Weight462.4035
Monoisotopic Molecular Weight462.116211546
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional Name5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3
InChI KeyGCLAFEGUXXHIFT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 6-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP0.61ALOGPS
logP0.28ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.57ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.52 m³·mol⁻¹ChemAxon
Polarizability45.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+206.81432859911
AllCCS[M+H-H2O]+204.49532859911
AllCCS[M+Na]+209.5532859911
AllCCS[M+NH4]+208.94232859911
AllCCS[M-H]-203.85732859911
AllCCS[M+Na-2H]-204.46932859911
AllCCS[M+HCOO]-205.29532859911
DeepCCS[M+H]+200.8730932474
DeepCCS[M-H]-198.47530932474
DeepCCS[M-2H]-231.38430932474
DeepCCS[M+Na]+206.78330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 10V, Positive-QTOFsplash10-0w29-0138900000-b61604e3c425eec60aba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 20V, Positive-QTOFsplash10-0udi-0149100000-4bb4bfc07bc578c2bb622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 40V, Positive-QTOFsplash10-0f80-2193000000-0a7ca9960f2a854a72cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 10V, Negative-QTOFsplash10-03dj-2250900000-6c617fef083bb7b87a5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 20V, Negative-QTOFsplash10-000t-1190200000-30a846b09bafc75a7c862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 40V, Negative-QTOFsplash10-001j-3190000000-d265855223a8eaa72f322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 10V, Positive-QTOFsplash10-0w29-0009400000-d5b873145e46607ab3202021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 20V, Positive-QTOFsplash10-0udi-0009100000-a33858aa7f37ba56e07a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 40V, Positive-QTOFsplash10-0udi-0009000000-545fc7c692e0abcd79662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 10V, Negative-QTOFsplash10-03di-0000900000-32d76364c3add626a41f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 20V, Negative-QTOFsplash10-03dj-0050900000-86116e5f50a44fefc4ae2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hispiduloside 40V, Negative-QTOFsplash10-0002-0090100000-073bbbee3e459eb85e132021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006934
KNApSAcK IDNot Available
Chemspider ID16474339
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13940617
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 ReferencesNot Available