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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:41 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029486

Secondary Accession Numbers

HMDB29486

Metabolite Identification

Common Name

Integrin

Description

Integrin belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position. Thus, integrin is considered to be a flavonoid. In humans, integrin is involved in the tirofiban action pathway. Integrin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Integrin.

Structure

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


  Mrv0541 05061304472D          

 27 29  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  0  0  0  0
 26 13  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0029486
     RDKit          3D
Integrin
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.3518   -1.6962    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -0.6334    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.7715    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.9173   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -2.0547   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -3.2146   -1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -1.0491   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.1328   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -2.1466   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.0738   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.2712   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -1.1744   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -1.8524    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -1.9259    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -2.6871    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    1.0225   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    2.2471   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    2.8331   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    3.9625   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    4.4869    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    5.6089    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    3.9490    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.8132    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.3248    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.0486   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.1079   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    0.2347    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -1.3613    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -2.5584    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -1.9546   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -2.7315   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -3.5717   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.6382   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.7391   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.2507   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.9942    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.7587    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.3005    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -3.6173    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -2.8300    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.0696    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.5239   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    4.4139   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    6.0473    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    4.3786    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.5589    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.1386    0.8459 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  7  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061304472D          

 27 29  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  0  0  0  0
 26 13  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029486

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-17(24)9-13(26-3)10-18(19)27-21(15)14-7-5-12(22)8-16(14)23/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHI_KEY>
CTCHDPAJHVDPRN-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.791845268210864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.159713967333333

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.649940998690314

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.993257200272205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.750278525902223

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
102.93579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
integrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029486
     RDKit          3D
Integrin
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.3518   -1.6962    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -0.6334    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.7715    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.9173   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -2.0547   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -3.2146   -1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -1.0491   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.1328   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -2.1466   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.0738   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.2712   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -1.1744   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -1.8524    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -1.9259    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -2.6871    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    1.0225   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    2.2471   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    2.8331   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    3.9625   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    4.4869    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    5.6089    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    3.9490    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.8132    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.3248    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.0486   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.1079   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    0.2347    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -1.3613    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -2.5584    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -1.9546   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -2.7315   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -3.5717   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.6382   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.7391   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.2507   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.9942    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.7587    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.3005    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -3.6173    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -2.8300    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.0696    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.5239   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    4.4139   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    6.0473    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    4.3786    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.5589    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.1386    0.8459 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  7  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   15                                                       
CONECT    7    5   14                                                       
CONECT    8   12   16                                                       
CONECT    9   13   17                                                       
CONECT   10   13   18                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   22                                                  
CONECT   13    9   10   26                                                  
CONECT   14    7   16   21                                                  
CONECT   15    6   20   21                                                  
CONECT   16    8   14   23                                                  
CONECT   17    9   19   24                                                  
CONECT   18   10   19   27                                                  
CONECT   19   17   18   20                                                  
CONECT   20   15   19   25                                                  
CONECT   21   14   15   27                                                  
CONECT   22   12                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   20                                                            
CONECT   26    3   13                                                       
CONECT   27   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0029486
HETATM    1  C1  UNL     1       6.352  -1.696   0.562  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.409  -0.633   0.716  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.129  -0.771   0.208  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.759  -1.917  -0.442  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.460  -2.055  -0.956  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.191  -3.215  -1.577  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.536  -1.049  -0.821  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.246  -1.133  -1.304  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.139  -2.147  -1.897  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.671  -0.074  -1.139  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.007  -0.271  -1.611  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.901  -1.174  -0.843  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.766  -1.852   0.226  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.564  -1.926   1.070  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.952  -2.687   0.708  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.212   1.023  -0.488  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.928   2.247  -0.181  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.798   2.833  -1.047  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.556   3.963  -0.722  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.392   4.487   0.537  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.126   5.609   0.899  1.00  0.00           O  
HETATM   22  C18 UNL     1      -1.532   3.949   1.456  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.790   2.813   1.091  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.048   2.325   2.061  1.00  0.00           O  
HETATM   25  O6  UNL     1       1.058   1.049  -0.035  1.00  0.00           O  
HETATM   26  C20 UNL     1       1.925   0.108  -0.160  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.221   0.235   0.349  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.347  -1.361   0.905  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.024  -2.558   1.178  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.391  -1.955  -0.526  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.483  -2.732  -0.558  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.424  -3.572  -2.005  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.619   0.638  -1.773  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.001  -0.739  -2.665  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.912  -1.251  -1.359  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.045  -0.994   1.261  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.890  -2.759   0.719  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.848  -2.300   2.117  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.036  -3.617   0.125  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.909  -2.830   1.789  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.864  -2.070   0.498  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.943   2.524  -2.096  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.249   4.414  -1.428  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.064   6.047   1.790  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.418   4.379   2.441  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.655   1.559   2.081  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.473   1.139   0.846  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8   26
CONECT    8    9    9   10
CONECT   10   11   16   16
CONECT   11   12   33   34
CONECT   12   13   13   35
CONECT   13   14   15
CONECT   14   36   37   38
CONECT   15   39   40   41
CONECT   16   17   25
CONECT   17   18   18   23
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   22
CONECT   21   44
CONECT   22   23   23   45
CONECT   23   24
CONECT   24   46
CONECT   25   26
CONECT   26   27   27
CONECT   27   47
END

HMDB0029486
     RDKit          3D
Integrin
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.3518   -1.6962    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -0.6334    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.7715    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.9173   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -2.0547   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -3.2146   -1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -1.0491   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.1328   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -2.1466   -1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.0738   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.2712   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -1.1744   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -1.8524    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -1.9259    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -2.6871    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    1.0225   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    2.2471   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    2.8331   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    3.9625   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    4.4869    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    5.6089    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    3.9490    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.8132    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.3248    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.0486   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.1079   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    0.2347    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -1.3613    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -2.5584    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -1.9546   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -2.7315   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -3.5717   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.6382   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.7391   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.2507   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.9942    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.7587    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.3005    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -3.6173    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -2.8300    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.0696    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.5239   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    4.4139   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    6.0473    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    4.3786    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.5589    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.1386    0.8459 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  7  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4',5-Trihydroxy-7-methoxy-3-prenylflavone	HMDB
Integrin?	HMDB

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

integrin

CAS Registry Number

60791-49-3

SMILES

COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-17(24)9-13(26-3)10-18(19)27-21(15)14-7-5-12(22)8-16(14)23/h4-5,7-10,22-24H,6H2,1-3H3

InChI Key

CTCHDPAJHVDPRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110897 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029486)

Cellular substructure

Membrane (HMDB: HMDB0029486)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029486)

Source

Endogenous

Endogenous (HMDB: HMDB0029486)

Plant

Plant (HMDB: HMDB0029486)

Exogenous

Food

Food (HMDB: HMDB0029486)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antineoplastic agent

Anticancer agent (HMDB: HMDB0029486)

Cardioprotective (HMDB: HMDB0029486)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.57 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.16	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.94 m³·mol⁻¹	ChemAxon
Polarizability	38.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.158	30932474
DeepCCS	[M-H]-	189.8	30932474
DeepCCS	[M-2H]-	223.811	30932474
DeepCCS	[M+Na]+	198.997	30932474
AllCCS	[M+H]+	186.5	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.1	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Integrin	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1	5173.0	Standard polar	33892256
Integrin	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1	3342.1	Standard non polar	33892256
Integrin	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1	3396.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Integrin,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O)C=C3O)OC2=C1	3270.1	Semi standard non polar	33892256
Integrin,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1	3274.8	Semi standard non polar	33892256
Integrin,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3O)OC2=C1	3302.6	Semi standard non polar	33892256
Integrin,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3O)OC2=C1	3159.0	Semi standard non polar	33892256
Integrin,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1	3145.4	Semi standard non polar	33892256
Integrin,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2=C1	3173.4	Semi standard non polar	33892256
Integrin,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)OC2=C1	3129.6	Semi standard non polar	33892256
Integrin,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O)C=C3O)OC2=C1	3524.7	Semi standard non polar	33892256
Integrin,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1	3519.1	Semi standard non polar	33892256
Integrin,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)OC2=C1	3552.1	Semi standard non polar	33892256
Integrin,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)OC2=C1	3658.9	Semi standard non polar	33892256
Integrin,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1	3617.5	Semi standard non polar	33892256
Integrin,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1	3673.6	Semi standard non polar	33892256
Integrin,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(CC=C(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1	3801.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Integrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udu-1129000000-527700be638ccf7018c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Integrin GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-1000090000-3d9e6531e3d1eaa98b7e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Integrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Integrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 10V, Positive-QTOF	splash10-014i-0009000000-f9c0146621541a928c29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 20V, Positive-QTOF	splash10-02t9-2019000000-e72df4df8b34544e116c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 40V, Positive-QTOF	splash10-00mo-3391000000-aa0ef5aede901b3b1ef6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 10V, Negative-QTOF	splash10-014i-0009000000-0d19b5cfd2258b239519	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 20V, Negative-QTOF	splash10-014i-0019000000-c79bbffff0a9c0206dca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 40V, Negative-QTOF	splash10-0a4i-4966000000-ba56920a3ac850dc2cf9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 10V, Positive-QTOF	splash10-014i-0009000000-c82ef03305a7d347ebd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 20V, Positive-QTOF	splash10-014i-0009000000-c82ef03305a7d347ebd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 40V, Positive-QTOF	splash10-014i-0945000000-a52e44f5a90efad6ad3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 10V, Negative-QTOF	splash10-014i-0009000000-b72452bff984d43ed6ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 20V, Negative-QTOF	splash10-014i-0009000000-b72452bff984d43ed6ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Integrin 40V, Negative-QTOF	splash10-014l-0692000000-ccefd92ded50662bee70	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000618

KNApSAcK ID

C00004031

Chemspider ID

24843901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Integrin

METLIN ID

Not Available

PubChem Compound

44258291

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809871

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Cai W, Niu G, Chen X: Imaging of integrins as biomarkers for tumor angiogenesis. Curr Pharm Des. 2008;14(28):2943-73. [PubMed:18991712 ]
Suryakumar G, Kasiganesan H, Balasubramanian S, Kuppuswamy D: Lack of beta3 integrin signaling contributes to calpain-mediated myocardial cell loss in pressure-overloaded myocardium. J Cardiovasc Pharmacol. 2010 Jun;55(6):567-73. doi: 10.1097/FJC.0b013e3181d9f5d4. [PubMed:20224428 ]
Feng X, Clark RA, Galanakis D, Tonnesen MG: Fibrin and collagen differentially regulate human dermal microvascular endothelial cell integrins: stabilization of alphav/beta3 mRNA by fibrin1. J Invest Dermatol. 1999 Dec;113(6):913-9. [PubMed:10594730 ]
Gorski A, Kardasiewicz H, Wyzgal J, Durlik M: Diminished integrin expression on granulocytes from renal allograft recipients. Arch Immunol Ther Exp (Warsz). 1992;40(1):71-4. [PubMed:1362491 ]
Gary DS, Mattson MP: Integrin signaling via the PI3-kinase-Akt pathway increases neuronal resistance to glutamate-induced apoptosis. J Neurochem. 2001 Mar;76(5):1485-96. [PubMed:11238733 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Integrin (HMDB0029486)

MOL for HMDB0029486 (Integrin)

3D MOL for HMDB0029486 (Integrin)

3D SDF for HMDB0029486 (Integrin)

3D-SDF for HMDB0029486 (Integrin)

PDB for HMDB0029486 (Integrin)

3D PDB for HMDB0029486 (Integrin)

SMILES for HMDB0029486 (Integrin)

INCHI for HMDB0029486 (Integrin)

Structure for HMDB0029486 (Integrin)

3D Structure for HMDB0029486 (Integrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra