Hmdb loader

Showing metabocard for Isotectorigenin (HMDB0303924)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:41:50 UTC
Update Date2021-09-24 05:41:51 UTC
HMDB IDHMDB0303924
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsotectorigenin
Descriptionpsi-tectorigenin belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on psi-tectorigenin.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303924 (Isotectorigenin)

5353911
  Mrv0541 02271202132D          

 22 24  0  0  0  0            999 V2000
    4.9740    0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303924 (Isotectorigenin)

HMDB0303924
     RDKit          3D
Isotectorigenin
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.1797    1.4477   -2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    1.3980   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.3317   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.6548    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950   -0.5842    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.7239    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -1.7984    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -2.8638    1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.8089    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -0.8138    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -1.7297    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.2044   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    0.2215   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.4173    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    1.4478    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    0.3282   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.3977   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.8371   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.8900   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.2090   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    1.2072   -0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.2660   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    0.4720   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383    1.7975   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    2.1754   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119    0.1678    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -2.5243    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -3.0934    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    2.3165    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    2.3989    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304    0.6402   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.7028   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -1.8366   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    2.0169   -1.2193 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 22  3  1  0
 22  9  2  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END
Download

3D SDF for HMDB0303924 (Isotectorigenin)

5353911
  Mrv0541 02271202132D          

 22 24  0  0  0  0            999 V2000
    4.9740    0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303924

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3

> <INCHI_KEY>
UYLQOGTYNFVQQX-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.558178556912402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.9192011239999993

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.907479391662042

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.124450809119458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.82309755176344

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
78.14610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psi-tectorigenin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303924 (Isotectorigenin)

HMDB0303924
     RDKit          3D
Isotectorigenin
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.1797    1.4477   -2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    1.3980   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.3317   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.6548    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950   -0.5842    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.7239    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -1.7984    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -2.8638    1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.8089    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -0.8138    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -1.7297    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.2044   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    0.2215   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.4173    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    1.4478    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    0.3282   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.3977   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.8371   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.8900   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.2090   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    1.2072   -0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.2660   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    0.4720   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383    1.7975   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    2.1754   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119    0.1678    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -2.5243    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -3.0934    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    2.3165    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    2.3989    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304    0.6402   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.7028   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -1.8366   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    2.0169   -1.2193 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 22  3  1  0
 22  9  2  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END
Download

PDB for HMDB0303924 (Isotectorigenin)

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5353911                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       9.285   1.620   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574   3.106   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.574  -3.054   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.267  -3.107   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.907   1.566   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.003  -3.876   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.908  -0.744   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.908   0.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.680  -0.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.285  -1.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574   1.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -1.514   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.011  -1.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.680   0.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.241   0.796   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.241  -0.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.005  -3.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.347  -0.786   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.335  -3.866   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.678  -1.561   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.672  -3.101   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.241   3.876   0.000  0.00  0.00           C+0
CONECT    1    8   14                                                       
CONECT    2   11   22                                                       
CONECT    3   12                                                            
CONECT    4   10                                                            
CONECT    5   15                                                            
CONECT    6   21                                                            
CONECT    7    8   10   12                                                  
CONECT    8    1    7   11                                                  
CONECT    9   10   13   14                                                  
CONECT   10    4    7    9                                                  
CONECT   11    2    8   15                                                  
CONECT   12    3    7   16                                                  
CONECT   13    9   17   18                                                  
CONECT   14    1    9                                                       
CONECT   15    5   11   16                                                  
CONECT   16   12   15                                                       
CONECT   17   13   19                                                       
CONECT   18   13   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21                                                       
CONECT   21    6   19   20                                                  
CONECT   22    2                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END
Download

3D PDB for HMDB0303924 (Isotectorigenin)

COMPND    HMDB0303924
HETATM    1  C1  UNL     1      -4.180   1.448  -2.066  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.793   1.398  -0.727  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.182   0.332  -0.111  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.906  -0.655   0.494  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.295  -0.584   0.491  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.333  -1.724   1.112  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.921  -1.798   1.117  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.347  -2.864   1.733  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.161  -0.809   0.509  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.197  -0.814   0.475  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.847  -1.730   1.000  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.925   0.204  -0.150  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.359   0.222  -0.200  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.032   1.417   0.081  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.417   1.448   0.036  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.154   0.328  -0.278  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.538   0.398  -0.313  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.471  -0.837  -0.550  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.081  -0.890  -0.511  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.180   1.209  -0.725  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.130   1.207  -0.687  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.795   0.266  -0.111  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.138   0.472  -2.573  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.238   1.797  -2.120  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.499   2.175  -2.579  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.812   0.168   0.059  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.899  -2.524   1.603  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.427  -3.093   1.844  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.496   2.316   0.331  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.908   2.399   0.260  1.00  0.00           H  
HETATM   31  H9  UNL     1       7.030   0.640  -1.172  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.069  -1.703  -0.794  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.618  -1.837  -0.736  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.731   2.017  -1.219  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5    6
CONECT    5   26
CONECT    6    7    7   27
CONECT    7    8    9
CONECT    8   28
CONECT    9   10   22   22
CONECT   10   11   11   12
CONECT   12   13   20   20
CONECT   13   14   14   19
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17   18
CONECT   17   31
CONECT   18   19   19   32
CONECT   19   33
CONECT   20   21   34
CONECT   21   22
END
Download

SMILES for HMDB0303924 (Isotectorigenin)

COC1=C(O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1
Download

INCHI for HMDB0303924 (Isotectorigenin)

InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC16H12O6
Average Molecular Weight300.2629
Monoisotopic Molecular Weight300.063388116
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one
Traditional Namepsi-tectorigenin
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
InChI KeyUYLQOGTYNFVQQX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
logP3.06ALOGPS
logP2.92ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.12ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.15 m³·mol⁻¹ChemAxon
Polarizability29.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+168.06132859911
AllCCS[M+H-H2O]+164.39532859911
AllCCS[M+Na]+172.44132859911
AllCCS[M+NH4]+171.46232859911
AllCCS[M-H]-168.74632859911
AllCCS[M+Na-2H]-168.01732859911
AllCCS[M+HCOO]-167.3532859911
DeepCCS[M+H]+170.64530932474
DeepCCS[M-H]-168.28730932474
DeepCCS[M-2H]-201.92530932474
DeepCCS[M+Na]+177.15230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 10V, Positive-QTOFsplash10-0udi-0029000000-f9d23d66020c5bab6b8d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 20V, Positive-QTOFsplash10-0udi-0089000000-cdb1d5cf0725194b40052019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 40V, Positive-QTOFsplash10-08gi-4970000000-5d42aa3f9d3eaa3c861c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 10V, Negative-QTOFsplash10-0002-0090000000-6fe926c902db8f313f7d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 20V, Negative-QTOFsplash10-0002-0090000000-e50bc557441a654b6bac2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 40V, Negative-QTOFsplash10-053u-4980000000-6dfbe788e546d25c59ff2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 10V, Positive-QTOFsplash10-0udi-0009000000-545fc7c692e0abcd79662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 20V, Positive-QTOFsplash10-0udi-0009000000-545fc7c692e0abcd79662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 40V, Positive-QTOFsplash10-0aor-0390000000-0534f75952fd35b6ca4f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 10V, Negative-QTOFsplash10-0002-0090000000-fb4a565723d52a1e46242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 20V, Negative-QTOFsplash10-0002-0090000000-85911f12b60f288617942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isotectorigenin 40V, Negative-QTOFsplash10-014r-1950000000-cebe403750e96948a2922021-10-21Wishart 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 IDFDB029980
KNApSAcK IDC00009460
Chemspider ID4510255
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5353911
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