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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:25 UTC

Update Date

2022-03-07 02:52:39 UTC

HMDB ID

HMDB0030686

Secondary Accession Numbers

HMDB30686

Metabolite Identification

Common Name

Cyclointegrin

Description

Cyclointegrin belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Thus, cyclointegrin is considered to be a flavonoid. Based on a literature review very few articles have been published on Cyclointegrin.

Structure

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


  Mrv0541 05061305262D          

 27 30  0  0  0  0            999 V2000
    2.2303   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    3.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    3.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    0.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    4.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0030686
     RDKit          3D
Cyclointegrin
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.1113    1.4111    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    0.0178    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.5277    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -1.8977    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -2.4788    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -3.8624    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.6376    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -2.1513    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -3.4121    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -1.2593    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.0985    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.5539    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.2498    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    0.2853    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    1.2895    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.3545    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    3.6470    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    3.8446    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    5.1625    0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.7718    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    1.4909    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    0.6324   -0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.7279   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -0.7491   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.3420    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.4754   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.0648    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.9175   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    1.6712    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    1.7828    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -2.5562    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -4.4408    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.3479    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    2.2239    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    4.5100    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    5.7158   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    2.9662    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    0.0789   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.4655   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -1.7318   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.2154    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733   -0.8214    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -2.4061    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.2672   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.7825   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.0732   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.1780    1.0463 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 14  3  1  0
 21 15  1  0
 13  7  1  0
 27 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061305262D          

 27 30  0  0  0  0            999 V2000
    2.2303   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    3.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    3.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    0.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    4.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030686

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C)(C)CC3)C=C(O)C=C1

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

> <INCHI_KEY>
LRBWGBCDUCRXLG-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63665179708938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,15-dihydroxy-17-methoxy-9,9-dimethyl-8,20-dioxatetracyclo[10.8.0.0²,⁷.0¹⁴,¹⁹]icosa-1(12),2(7),3,5,14,16,18-heptaen-13-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.7586498883333337

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.964366677122783

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.334935903745244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.524883981098386

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
100.14289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclointegrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030686
     RDKit          3D
Cyclointegrin
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.1113    1.4111    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    0.0178    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.5277    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -1.8977    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -2.4788    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -3.8624    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.6376    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -2.1513    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -3.4121    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -1.2593    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.0985    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.5539    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.2498    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    0.2853    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    1.2895    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.3545    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    3.6470    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    3.8446    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    5.1625    0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.7718    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    1.4909    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    0.6324   -0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.7279   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -0.7491   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.3420    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.4754   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.0648    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.9175   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    1.6712    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    1.7828    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -2.5562    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -4.4408    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.3479    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    2.2239    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    4.5100    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    5.7158   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    2.9662    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    0.0789   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.4655   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -1.7318   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.2154    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733   -0.8214    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -2.4061    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.2672   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.7825   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.0732   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.1780    1.0463 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 14  3  1  0
 21 15  1  0
 13  7  1  0
 27 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 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       4.163  -0.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.622   0.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.430   7.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.350   6.453   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.036   5.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.296   0.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.648   0.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.741   4.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.824   4.876   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.548   6.266   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.703   5.716   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.087   6.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.074   4.111   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.860   2.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.021   3.561   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.427   3.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.745   4.952   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.482   3.599   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.679   2.285   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.597   3.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.125   0.545   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.017   6.519   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.758   2.209   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.416   0.933   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.890   7.542   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.794   4.990   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.862   1.897   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    5   11                                                       
CONECT    5    4   13                                                       
CONECT    6    7   14                                                       
CONECT    7    6   21                                                       
CONECT    8   11   16                                                       
CONECT    9   12   15                                                       
CONECT   10   12   17                                                       
CONECT   11    4    8   22                                                  
CONECT   12    9   10   25                                                  
CONECT   13    5   16   20                                                  
CONECT   14    6   19   20                                                  
CONECT   15    9   18   23                                                  
CONECT   16    8   13   27                                                  
CONECT   17   10   18   26                                                  
CONECT   18   15   17   19                                                  
CONECT   19   14   18   24                                                  
CONECT   20   13   14   26                                                  
CONECT   21    1    2    7   27                                             
CONECT   22   11                                                            
CONECT   23   15                                                            
CONECT   24   19                                                            
CONECT   25    3   12                                                       
CONECT   26   17   20                                                       
CONECT   27   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0030686
HETATM    1  C1  UNL     1       6.111   1.411   0.471  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.968   0.018   0.405  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.673  -0.528   0.333  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.491  -1.898   0.266  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.244  -2.479   0.195  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.091  -3.862   0.128  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.150  -1.638   0.191  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.870  -2.151   0.122  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.666  -3.412   0.059  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.181  -1.259   0.122  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.040   0.098   0.190  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.264   0.554   0.255  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.299  -0.250   0.258  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.567   0.285   0.328  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.832   1.289   0.210  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.005   2.355   0.405  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.479   3.647   0.477  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.850   3.845   0.347  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.329   5.163   0.422  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.686   2.772   0.152  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.196   1.491   0.081  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.247   0.632  -0.117  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.518  -0.728  -0.381  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.646  -0.749  -1.408  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.092  -1.342   0.871  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.376  -1.475  -0.955  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.426  -2.065   0.041  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.568   1.918  -0.352  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.175   1.671   0.356  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.733   1.783   1.446  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.361  -2.556   0.269  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.920  -4.441   0.133  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.707   1.348   0.380  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.084   2.224   0.510  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.152   4.510   0.630  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.403   5.716  -0.434  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.740   2.966   0.056  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.436   0.079  -2.124  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.569  -0.466  -0.834  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.725  -1.732  -1.883  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.471  -1.215   1.759  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.073  -0.821   1.051  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.342  -2.406   0.644  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.777  -2.267  -1.632  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.810  -0.782  -1.627  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.114  -3.073  -0.335  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.819  -2.178   1.046  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8   13
CONECT    8    9    9   10
CONECT   10   11   11   27
CONECT   11   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   33
CONECT   15   16   16   21
CONECT   16   17   34
CONECT   17   18   18   35
CONECT   18   19   20
CONECT   19   36
CONECT   20   21   21   37
CONECT   21   22
CONECT   22   23
CONECT   23   24   25   26
CONECT   24   38   39   40
CONECT   25   41   42   43
CONECT   26   27   44   45
CONECT   27   46   47
END

HMDB0030686
     RDKit          3D
Cyclointegrin
 47 50  0  0  0  0  0  0  0  0999 V2000
    6.1113    1.4111    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    0.0178    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.5277    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -1.8977    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -2.4788    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -3.8624    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.6376    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -2.1513    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -3.4121    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -1.2593    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.0985    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.5539    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.2498    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    0.2853    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    1.2895    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.3545    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    3.6470    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    3.8446    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    5.1625    0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.7718    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    1.4909    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    0.6324   -0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.7279   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -0.7491   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.3420    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.4754   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.0648    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.9175   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    1.6712    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    1.7828    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -2.5562    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -4.4408    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.3479    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    2.2239    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    4.5100    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    5.7158   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    2.9662    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    0.0789   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.4655   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -1.7318   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.2154    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733   -0.8214    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -2.4061    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.2672   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.7825   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.0732   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.1780    1.0463 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 14  3  1  0
 21 15  1  0
 13  7  1  0
 27 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,8-Dihydro-3,10-dihydroxy-12-methoxy-6,6-dimethyl-6H,9H-[1]benzopyrano[3,2-e][1]benzoxocin-9-one	HMDB

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

5,15-dihydroxy-17-methoxy-9,9-dimethyl-8,20-dioxatetracyclo[10.8.0.0²,⁷.0¹⁴,¹⁹]icosa-1(12),2(7),3,5,14,16,18-heptaen-13-one

Traditional Name

cyclointegrin

CAS Registry Number

60791-48-2

SMILES

COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C)(C)CC3)C=C(O)C=C1

InChI Identifier

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

InChI Key

LRBWGBCDUCRXLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111541 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	260 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.76	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.14 m³·mol⁻¹	ChemAxon
Polarizability	38.64 Å³	ChemAxon
Number of Rings	4	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]+	189.704	30932474
DeepCCS	[M-H]-	187.34	30932474
DeepCCS	[M-2H]-	220.941	30932474
DeepCCS	[M+Na]+	196.132	30932474
AllCCS	[M+H]+	186.7	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclointegrin	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C)(C)CC3)C=C(O)C=C1	4611.8	Standard polar	33892256
Cyclointegrin	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C)(C)CC3)C=C(O)C=C1	3365.2	Standard non polar	33892256
Cyclointegrin	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C)(C)CC3)C=C(O)C=C1	3513.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclointegrin,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O)C=C1OC(C)(C)CC3	3328.6	Semi standard non polar	33892256
Cyclointegrin,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C)C=C1OC(C)(C)CC3	3365.6	Semi standard non polar	33892256
Cyclointegrin,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C)C=C1OC(C)(C)CC3	3300.8	Semi standard non polar	33892256
Cyclointegrin,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O)C=C1OC(C)(C)CC3	3525.2	Semi standard non polar	33892256
Cyclointegrin,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC(C)(C)CC3	3563.6	Semi standard non polar	33892256
Cyclointegrin,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC(C)(C)CC3	3721.6	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 - Cyclointegrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0519000000-7148074cae9b51248eb4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclointegrin GC-MS (2 TMS) - 70eV, Positive	splash10-006t-1141900000-a8aad751b157fdaafb04	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclointegrin 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 - Cyclointegrin 10V, Positive-QTOF	splash10-014i-0009000000-4ce6d2b0e11500ede80b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 20V, Positive-QTOF	splash10-02t9-0009000000-b304d7af074149c539d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 40V, Positive-QTOF	splash10-014i-8493000000-6f8552845b816a3a9908	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 10V, Negative-QTOF	splash10-014i-0009000000-dfb64c9380a15e393668	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 20V, Negative-QTOF	splash10-014i-0009000000-536d8931325bd440656a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 40V, Negative-QTOF	splash10-0cfv-0589000000-7d548fef20cb2912a183	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 10V, Positive-QTOF	splash10-014i-0009000000-c82ef03305a7d347ebd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 20V, Positive-QTOF	splash10-014i-0009000000-c82ef03305a7d347ebd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 40V, Positive-QTOF	splash10-014i-0839000000-e955b594f54a87e85fdf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 10V, Negative-QTOF	splash10-014i-0009000000-b72452bff984d43ed6ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 20V, Negative-QTOF	splash10-014i-0009000000-b72452bff984d43ed6ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclointegrin 40V, Negative-QTOF	splash10-014l-0693000000-815b6f1a8e54789bb691	2021-09-24	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

FDB002605

KNApSAcK ID

C00013503

Chemspider ID

24844335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258672

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyclointegrin (HMDB0030686)

MOL for HMDB0030686 (Cyclointegrin)

3D MOL for HMDB0030686 (Cyclointegrin)

3D SDF for HMDB0030686 (Cyclointegrin)

3D-SDF for HMDB0030686 (Cyclointegrin)

PDB for HMDB0030686 (Cyclointegrin)

3D PDB for HMDB0030686 (Cyclointegrin)

SMILES for HMDB0030686 (Cyclointegrin)

INCHI for HMDB0030686 (Cyclointegrin)

Structure for HMDB0030686 (Cyclointegrin)

3D Structure for HMDB0030686 (Cyclointegrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra