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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:45:38 UTC

Update Date

2021-09-23 20:45:39 UTC

HMDB ID

HMDB0302798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-Cycloolivil

Description

(+)-cycloolivil is a member of the class of compounds known as 9,9p-dihydroxyaryltetralin lignans. 9,9p-dihydroxyaryltetralin lignans are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position (+)-cycloolivil is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-cycloolivil can be found in olive, which makes (+)-cycloolivil a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223412D          

 27 29  0  0  0  0            999 V2000
    2.5003    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    2.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0302798
     RDKit          3D
(+)-Cycloolivil
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.1264    0.7485    3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    1.7227    2.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.8347    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    1.0247    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.1198   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.2358   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    0.4878   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.4524    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.6226    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    2.5911    2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555    0.8348    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.0352    1.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.1917    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -0.1342    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.2938   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.3299   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -2.0749   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.4164    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -3.3612   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -4.1251   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.1828   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -1.7554   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -1.1228   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    2.0820   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    2.9162   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    2.7830    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    3.5848    0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -0.2780    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    0.6770    3.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.9471    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    0.3055    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.6365   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    2.0990    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    2.7331    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    0.3818    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7880    0.2705    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -0.8678    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -0.7811   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -2.0751   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.8396   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -2.4173    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -3.1137   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -3.9397   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -4.5479   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -1.3292   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -2.7992   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.9456    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -1.7412   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    2.2010   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    3.6593   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    4.2930   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  1  0
 15  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
M  END


  Mrv0541 02241223412D          

 27 29  0  0  0  0            999 V2000
    2.5003    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    2.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302798

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1O)C(C(CO)C(O)(CO)C2)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3

> <INCHI_KEY>
KCIQZCNOUZCRGH-UHFFFAOYSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29066922720501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.7406490276666668

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.388244362453122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.782516852586177

> <JCHEM_PKA_STRONGEST_BASIC>
-2.647883604456182

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
99.22489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302798
     RDKit          3D
(+)-Cycloolivil
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.1264    0.7485    3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    1.7227    2.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.8347    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    1.0247    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.1198   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.2358   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    0.4878   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.4524    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.6226    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    2.5911    2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555    0.8348    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.0352    1.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.1917    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -0.1342    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.2938   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.3299   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -2.0749   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.4164    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -3.3612   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -4.1251   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.1828   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -1.7554   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -1.1228   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    2.0820   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    2.9162   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    2.7830    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    3.5848    0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -0.2780    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    0.6770    3.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.9471    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    0.3055    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.6365   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    2.0990    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    2.7331    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    0.3818    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7880    0.2705    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -0.8678    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -0.7811   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -2.0751   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.8396   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -2.4173    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -3.1137   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -3.9397   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -4.5479   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -1.3292   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -2.7992   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.9456    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -1.7412   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    2.2010   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    3.6593   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    4.2930   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  1  0
 15  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.667   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.335   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.668   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.333   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.667   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.001  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.668  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.666  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.666  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.001  -3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.527   4.527   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.043   4.794   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.667   5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.667   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.333   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.666   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.001   3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.517   2.813   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   15                                                  
CONECT   14    9   13                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   18   25                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21    7   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23    5   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25    3   17   24   26                                             
CONECT   26   25                                                            
CONECT   27   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0302798
HETATM    1  C1  UNL     1       3.126   0.749   3.047  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.649   1.723   2.168  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.082   1.835   0.911  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.040   1.025   0.522  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.456   1.120  -0.734  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.337   0.236  -1.135  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.878   0.488  -0.322  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.961   1.452   0.641  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.134   1.623   1.345  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.205   2.591   2.306  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.255   0.835   1.107  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.431   1.035   1.841  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.524   0.192   1.537  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.161  -0.134   0.135  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.983  -0.294  -0.561  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.809  -1.330  -1.627  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.528  -2.075  -1.209  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.704  -2.416   0.127  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.410  -3.361  -2.016  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.589  -4.125  -1.871  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.678  -1.183  -1.380  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.811  -1.755  -0.576  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.026  -1.123  -0.765  1.00  0.00           O  
HETATM   24  C18 UNL     1       1.991   2.082  -1.566  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.033   2.916  -1.224  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.579   2.783   0.035  1.00  0.00           C  
HETATM   27  O7  UNL     1       4.638   3.585   0.470  1.00  0.00           O  
HETATM   28  H1  UNL     1       3.167  -0.278   2.582  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.706   0.677   3.981  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.045   0.947   3.236  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.697   0.306   1.257  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.028   0.637  -2.167  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.133   2.099   0.877  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.052   2.733   2.833  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.397   0.382   2.177  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.788   0.270   0.453  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.158  -0.868   1.663  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.009  -0.781  -0.094  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.605  -2.075  -1.631  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.649  -0.840  -2.602  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.652  -2.417   0.400  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.298  -3.114  -3.089  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.457  -3.940  -1.656  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.614  -4.548  -0.971  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.021  -1.329  -2.465  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.971  -2.799  -0.988  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.555  -1.946   0.489  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.781  -1.741  -0.926  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.566   2.201  -2.576  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.428   3.659  -1.901  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.060   4.293  -0.091  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   21   32
CONECT    7    8    8   15
CONECT    8    9   33
CONECT    9   10   11   11
CONECT   10   34
CONECT   11   12   14
CONECT   12   13
CONECT   13   35   36   37
CONECT   14   15   15   38
CONECT   15   16
CONECT   16   17   39   40
CONECT   17   18   19   21
CONECT   18   41
CONECT   19   20   42   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   23   46   47
CONECT   23   48
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27
CONECT   27   51
END

HMDB0302798
     RDKit          3D
(+)-Cycloolivil
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.1264    0.7485    3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    1.7227    2.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.8347    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    1.0247    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.1198   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.2358   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    0.4878   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.4524    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.6226    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    2.5911    2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555    0.8348    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.0352    1.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.1917    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -0.1342    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.2938   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.3299   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -2.0749   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.4164    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -3.3612   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -4.1251   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.1828   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -1.7554   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -1.1228   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    2.0820   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    2.9162   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    2.7830    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    3.5848    0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -0.2780    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    0.6770    3.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.9471    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    0.3055    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.6365   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    2.0990    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    2.7331    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    0.3818    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7880    0.2705    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -0.8678    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -0.7811   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -2.0751   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.8396   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -2.4173    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -3.1137   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -3.9397   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -4.5479   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -1.3292   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -2.7992   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.9456    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -1.7412   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    2.2010   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    3.6593   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    4.2930   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  1  0
 15  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₇

Average Molecular Weight

376.4004

Monoisotopic Molecular Weight

376.152203122

IUPAC Name

4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol

Traditional Name

4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C(C(CO)C(O)(CO)C2)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3

InChI Key

KCIQZCNOUZCRGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

9,9p-dihydroxyaryltetralin lignans

Direct Parent

9,9p-dihydroxyaryltetralin lignans

Alternative Parents

Substituents

9,9p-dihydroxyaryltetralin lignan
Tetralin
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Ether
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	1.07	ALOGPS
logP	0.74	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.22 m³·mol⁻¹	ChemAxon
Polarizability	39.29 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
AllCCS	[M+H]+	188.318	32859911
AllCCS	[M+H-H2O]+	185.482	32859911
AllCCS	[M+Na]+	191.685	32859911
AllCCS	[M+NH4]+	190.935	32859911
AllCCS	[M-H]-	190.065	32859911
AllCCS	[M+Na-2H]-	190.316	32859911
AllCCS	[M+HCOO]-	190.736	32859911
DeepCCS	[M+H]+	192.005	30932474
DeepCCS	[M-H]-	189.648	30932474
DeepCCS	[M-2H]-	223.368	30932474
DeepCCS	[M+Na]+	198.597	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 10V, Positive-QTOF	splash10-0a6r-0009000000-9ac059f6ce5f5d883b95	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 20V, Positive-QTOF	splash10-0a6u-0229000000-74a37d1933ec27e70751	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 40V, Positive-QTOF	splash10-002o-0396000000-c76cdd97bbd72b5ae5e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 10V, Negative-QTOF	splash10-004i-0009000000-6e5c91d1f8e8cb9b19ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 20V, Negative-QTOF	splash10-004i-0009000000-8412b0d081ed1addba3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 40V, Negative-QTOF	splash10-004i-0019000000-aea3b35702f930a894c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 10V, Positive-QTOF	splash10-004i-0009000000-27ed87d6a6bef07309ff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 20V, Positive-QTOF	splash10-00fr-0169000000-159981c7ec0077435923	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 40V, Positive-QTOF	splash10-009i-0359000000-17cae166f1d3b4feb721	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 10V, Negative-QTOF	splash10-004i-0009000000-fb278c5e7bfbad20c65e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 20V, Negative-QTOF	splash10-004i-0009000000-71ff23ff361fc9f243c0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Cycloolivil 40V, Negative-QTOF	splash10-004i-0009000000-ad91dea4164cd8355d69	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006299

KNApSAcK ID

Not Available

Chemspider ID

205220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for (+)-Cycloolivil (HMDB0302798)

MOL for HMDB0302798 ((+)-Cycloolivil)

3D MOL for HMDB0302798 ((+)-Cycloolivil)

3D SDF for HMDB0302798 ((+)-Cycloolivil)

3D-SDF for HMDB0302798 ((+)-Cycloolivil)

PDB for HMDB0302798 ((+)-Cycloolivil)

3D PDB for HMDB0302798 ((+)-Cycloolivil)

SMILES for HMDB0302798 ((+)-Cycloolivil)

INCHI for HMDB0302798 ((+)-Cycloolivil)

Structure for HMDB0302798 ((+)-Cycloolivil)

3D Structure for HMDB0302798 ((+)-Cycloolivil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra