Hmdb loader

Showing metabocard for Aromadendrin 3-rhamnoside (HMDB0303603)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:11:08 UTC
Update Date2021-09-24 03:11:08 UTC
HMDB IDHMDB0303603
Secondary Accession NumbersNone
Metabolite Identification
Common NameAromadendrin 3-rhamnoside
DescriptionAromadendrin 3-rhamnoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Aromadendrin 3-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Aromadendrin 3-rhamnoside can be found in common grape, which makes aromadendrin 3-rhamnoside a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303603 (Aromadendrin 3-rhamnoside)

  Mrv0541 02241218222D          

 31 34  0  0  0  0            999 V2000
    2.5002   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303603 (Aromadendrin 3-rhamnoside)

HMDB0303603
     RDKit          3D
Aromadendrin 3-rhamnoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.5438   -0.9961   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.5372    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.6667    1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    0.1163    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -0.1910    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.7218    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.1253    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -2.7585    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.7853   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -4.1645   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -4.8852    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003   -4.7530   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -3.9465   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -4.5472   -2.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -2.5785   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -1.9632   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -0.5712   -1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    0.0047    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    1.4586   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    2.0877   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    3.4627   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    4.2425   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    5.6221   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    3.6486    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    2.2668    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    1.5725    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    2.2113   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    1.7371    1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089    3.0532    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.8872    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    1.4157   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.1516   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -1.8283   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.3555   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -1.1740    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.1335   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.7704   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -5.9073    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   -5.8299   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -4.6790   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -1.9396   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.2299    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    1.5022   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    3.9520   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    6.2100   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    4.2659    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.8448    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    2.1330    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    1.5300   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.4096    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    3.1090    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907    0.9604    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    1.4862   -0.7143 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 18  6  1  0
 25 19  1  0
 16  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END
Download

3D SDF for HMDB0303603 (Aromadendrin 3-rhamnoside)

  Mrv0541 02241218222D          

 31 34  0  0  0  0            999 V2000
    2.5002   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303603

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3

> <INCHI_KEY>
VQUPQWGKORWZII-UHFFFAOYSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.78550974371064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.3960239106666659

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.441876459906222

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.804241945445436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
103.4976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
engeletin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303603 (Aromadendrin 3-rhamnoside)

HMDB0303603
     RDKit          3D
Aromadendrin 3-rhamnoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.5438   -0.9961   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.5372    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.6667    1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    0.1163    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -0.1910    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.7218    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.1253    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -2.7585    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.7853   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -4.1645   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -4.8852    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003   -4.7530   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -3.9465   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -4.5472   -2.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -2.5785   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -1.9632   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -0.5712   -1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    0.0047    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    1.4586   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    2.0877   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    3.4627   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    4.2425   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    5.6221   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    3.6486    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    2.2668    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    1.5725    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    2.2113   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    1.7371    1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089    3.0532    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.8872    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    1.4157   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.1516   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -1.8283   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.3555   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -1.1740    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.1335   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.7704   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -5.9073    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   -5.8299   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -4.6790   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -1.9396   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.2299    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    1.5022   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    3.9520   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    6.2100   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    4.2659    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.8448    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    2.1330    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    1.5300   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.4096    2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    3.1090    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907    0.9604    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    1.4862   -0.7143 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 18  6  1  0
 25 19  1  0
 16  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END
Download

PDB for HMDB0303603 (Aromadendrin 3-rhamnoside)

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       4.667  -3.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.667  -5.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.333  -5.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -5.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -3.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.335  -2.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.002  -5.775   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.335   1.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.335  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.667  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.667  -2.695   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.002  -3.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.335  -3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.666  -0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.666   1.155   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.666  -3.465   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.666  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.666  -1.155   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.001  -0.385   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.666   1.925   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.666   3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.666   4.235   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.667   1.155   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.335   1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.335   3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.001   4.235   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.001   5.775   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.667   4.235   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19    5   18   20                                                  
CONECT   20   16   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   22   26   28                                                  
CONECT   28   27   29   31                                                  
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END
Download

3D PDB for HMDB0303603 (Aromadendrin 3-rhamnoside)

COMPND    HMDB0303603
HETATM    1  C1  UNL     1       3.544  -0.996  -0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.569  -0.537   0.850  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.370  -0.667   1.507  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.389   0.116   0.859  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.122  -0.191   1.380  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.627  -0.722   0.340  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.969  -2.125   0.686  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.486  -2.758   1.657  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.940  -2.785  -0.189  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.074  -4.165  -0.157  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.272  -4.885   0.715  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.000  -4.753  -0.997  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.748  -3.946  -1.826  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.673  -4.547  -2.662  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.612  -2.578  -1.854  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.680  -1.963  -1.012  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.527  -0.571  -1.027  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.932   0.005   0.123  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.774   1.459  -0.001  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.291   2.088  -1.130  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.153   3.463  -1.217  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.513   4.243  -0.130  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.382   5.622  -0.196  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.999   3.649   1.016  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.121   2.267   1.059  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.736   1.572   1.035  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.826   2.211  -0.219  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.115   1.737   1.670  1.00  0.00           C  
HETATM   29  O9  UNL     1       3.509   3.053   1.571  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.104   0.887   0.892  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.189   1.416  -0.404  1.00  0.00           O  
HETATM   32  H1  UNL     1       3.357  -0.152  -1.282  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.808  -1.828  -0.732  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.582  -1.355  -0.828  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.313  -1.174   1.406  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.472  -0.133  -0.215  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.055  -0.770  -0.618  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.358  -5.907   0.751  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.102  -5.830  -0.969  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.629  -4.679  -2.304  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.209  -1.940  -2.515  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.614  -0.230   0.969  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.007   1.502  -1.984  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.767   3.952  -2.123  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.121   6.210  -0.525  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.285   4.266   1.880  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.508   1.845   1.979  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.990   2.133   1.619  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.678   1.530  -0.923  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.102   1.410   2.727  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.451   3.109   1.292  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.091   0.960   1.351  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.109   1.486  -0.714  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4
CONECT    4    5   26   36
CONECT    5    6
CONECT    6    7   18   37
CONECT    7    8    8    9
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   38
CONECT   12   13   13   39
CONECT   13   14   15
CONECT   14   40
CONECT   15   16   16   41
CONECT   16   17
CONECT   17   18
CONECT   18   19   42
CONECT   19   20   20   25
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23   24
CONECT   23   45
CONECT   24   25   25   46
CONECT   25   47
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   52
CONECT   31   53
END
Download

SMILES for HMDB0303603 (Aromadendrin 3-rhamnoside)

CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
Download

INCHI for HMDB0303603 (Aromadendrin 3-rhamnoside)

InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H22O10
Average Molecular Weight434.3934
Monoisotopic Molecular Weight434.121296924
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Nameengeletin
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3
InChI KeyVQUPQWGKORWZII-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavanonol
  • Flavanone
  • Flavan
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl ketone
  • Aryl alkyl ketone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
Predicted Chromatographic Properties
Spectra
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 IDFDB016584
KNApSAcK IDNot Available
Chemspider ID26516325
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12309470
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