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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:54:27 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040379

Secondary Accession Numbers

HMDB40379

Metabolite Identification

Common Name

Simulanoquinoline

Description

Simulanoquinoline belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. Simulanoquinoline has been detected, but not quantified in, fruits and herbs and spices. This could make simulanoquinoline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Simulanoquinoline.

Structure

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


  Mrv0541 05061311472D          

 46 53  0  0  0  0            999 V2000
    1.4419    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    5.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    2.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5361    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2986    2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3611    4.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    5.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    2.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -0.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  2  0  0  0  0
 15 14  2  0  0  0  0
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 37 18  1  0  0  0  0
 38  2  1  0  0  0  0
 38 26  1  0  0  0  0
 38 32  1  0  0  0  0
 39  3  1  0  0  0  0
 39 33  1  0  0  0  0
 39 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41  4  1  0  0  0  0
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 43  6  1  0  0  0  0
 43 35  1  0  0  0  0
 44 19  1  0  0  0  0
 44 29  1  0  0  0  0
 45 19  1  0  0  0  0
 45 30  1  0  0  0  0
 46 34  1  0  0  0  0
 46 37  1  0  0  0  0
M  END

HMDB0040379
     RDKit          3D
Simulanoquinoline
 80 87  0  0  0  0  0  0  0  0999 V2000
   -3.3591   -6.9738    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -5.8008    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 80  1  0
M  END


  Mrv0541 05061311472D          

 46 53  0  0  0  0            999 V2000
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    1.7873    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    5.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2911    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0936   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    4.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    5.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    2.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -0.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  2  0  0  0  0
 15 14  2  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  2  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 27  9  2  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 29  2  0  0  0  0
 31 21  2  0  0  0  0
 31 26  1  0  0  0  0
 32 22  2  0  0  0  0
 32 25  1  0  0  0  0
 33 23  2  0  0  0  0
 33 27  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35 28  2  0  0  0  0
 35 31  1  0  0  0  0
 36 24  1  0  0  0  0
 37  1  1  0  0  0  0
 37 15  1  0  0  0  0
 37 18  1  0  0  0  0
 38  2  1  0  0  0  0
 38 26  1  0  0  0  0
 38 32  1  0  0  0  0
 39  3  1  0  0  0  0
 39 33  1  0  0  0  0
 39 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41  4  1  0  0  0  0
 41 27  1  0  0  0  0
 42  5  1  0  0  0  0
 42 28  1  0  0  0  0
 43  6  1  0  0  0  0
 43 35  1  0  0  0  0
 44 19  1  0  0  0  0
 44 29  1  0  0  0  0
 45 19  1  0  0  0  0
 45 30  1  0  0  0  0
 46 34  1  0  0  0  0
 46 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040379

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3

> <INCHI_KEY>
NUVWARFQHKLGOS-UHFFFAOYSA-N

> <FORMULA>
C37H34N2O7

> <MOLECULAR_WEIGHT>
618.6751

> <EXACT_MASS>
618.236601452

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.84006054676416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}methyl)-7-methoxy-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.889045344666665

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.358855072522734

> <JCHEM_POLAR_SURFACE_AREA>
78.93000000000002

> <JCHEM_REFRACTIVITY>
175.8868

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}methyl)-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040379
     RDKit          3D
Simulanoquinoline
 80 87  0  0  0  0  0  0  0  0999 V2000
   -3.3591   -6.9738    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -5.8008    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -4.5522    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -4.3358   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -3.0738   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.9854   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.1986    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.4581    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -3.6795    2.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -3.9852    2.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -1.0635    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.9484    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.0014    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -0.2916    3.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    1.4097    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    2.2667    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.8735    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    0.5258    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    0.1186   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -1.2416   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -1.7010   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -0.8098   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    0.5389   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    1.3969   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    0.8501   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    1.0128   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    2.3238   -0.9103 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    3.2783   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.7260   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    3.9595   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.3460    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.1000    1.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    0.8796    2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    0.4176   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284   -0.6271   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.3599   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    0.9564   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    1.9767   -1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    3.2902   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    4.3222   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    4.0527   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    2.7410    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    1.7231   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    5.2427    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    6.2994   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    5.7091   -1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -7.7620    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -6.8513   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -7.3687   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -5.1953   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.9431   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -4.2329    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -4.8805    3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -3.1667    3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -1.3313    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -1.9652    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -0.7379   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.4727    3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -0.1085    3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.2829    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    1.8295    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    3.3404    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -1.9050    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -2.7537   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -1.1489   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    0.3232   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572    0.0965   -3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323    1.6247   -3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405    3.4160   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    3.1386   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    4.2909   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.2532    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    1.3895    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -0.0158    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.1115   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    1.1760   -3.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    3.5224   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    2.6375    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    6.5002    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    7.1921   -0.1976 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
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 27 29  1  0
 29 30  2  0
 18 31  1  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
  8  3  1  0
 31 13  1  0
 43 34  1  0
 35  6  1  0
 43 38  1  0
 29 17  1  0
 46 40  1  0
 26 19  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
 10 52  1  0
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 11 55  1  0
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 14 58  1  0
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 25 66  1  0
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 28 69  1  0
 28 70  1  0
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 33 72  1  0
 33 73  1  0
 33 74  1  0
 36 75  1  0
 37 76  1  0
 39 77  1  0
 42 78  1  0
 45 79  1  0
 45 80  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       2.692   3.217   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.336   2.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.044  10.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.894   8.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.277   5.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.203   5.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.584   4.733   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.044   4.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.354   6.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.087  -2.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.093  -1.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.452   0.120   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.632   1.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.424   7.401   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.654   6.067   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.714  -3.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.249  -0.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.977   4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.629  -2.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.534  -2.323   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.005   0.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.175  -0.343   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.274   6.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.964   7.401   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.801  -0.806   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.710   2.690   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.584   7.401   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.364   2.627   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.161  -2.786   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.428  -1.270   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.738   2.163   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.622   0.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.044   7.401   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.734   6.067   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.917   3.153   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.734   8.735   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.424   4.733   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.889   1.700   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       6.274   8.735   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       3.964  10.068   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.354   8.735   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.544   3.616   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.650   4.670   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.521  -3.509   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.953  -1.055   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.964   4.733   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2   38                                                            
CONECT    3   39                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7    8    9                                                       
CONECT    8    7   23                                                       
CONECT    9    7   27                                                       
CONECT   10   11   20                                                       
CONECT   11   10   22                                                       
CONECT   12   13   21                                                       
CONECT   13   12   28                                                       
CONECT   14   15   24                                                       
CONECT   15   14   37                                                       
CONECT   16   20   29                                                       
CONECT   17   25   30                                                       
CONECT   18   26   37                                                       
CONECT   19   44   45                                                       
CONECT   20   10   16   25                                                  
CONECT   21   12   22   31                                                  
CONECT   22   11   21   32                                                  
CONECT   23    8   33   34                                                  
CONECT   24   14   34   36                                                  
CONECT   25   17   20   32                                                  
CONECT   26   18   31   38                                                  
CONECT   27    9   33   41                                                  
CONECT   28   13   35   42                                                  
CONECT   29   16   30   44                                                  
CONECT   30   17   29   45                                                  
CONECT   31   21   26   35                                                  
CONECT   32   22   25   38                                                  
CONECT   33   23   27   39                                                  
CONECT   34   23   24   46                                                  
CONECT   35   28   31   43                                                  
CONECT   36   24   39   40                                                  
CONECT   37    1   15   18   46                                             
CONECT   38    2   26   32                                                  
CONECT   39    3   33   36                                                  
CONECT   40   36                                                            
CONECT   41    4   27                                                       
CONECT   42    5   28                                                       
CONECT   43    6   35                                                       
CONECT   44   19   29                                                       
CONECT   45   19   30                                                       
CONECT   46   34   37                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

COMPND    HMDB0040379
HETATM    1  C1  UNL     1      -3.359  -6.974   0.348  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.988  -5.801   0.997  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.945  -4.552   0.448  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.284  -4.336  -0.868  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.242  -3.074  -1.416  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.846  -1.985  -0.617  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.499  -2.199   0.697  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.548  -3.458   1.232  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.209  -3.679   2.559  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.873  -3.985   2.869  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.811  -1.064   1.498  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.429  -0.948   0.986  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.541  -0.001   1.569  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.774  -0.292   3.066  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.298   1.410   1.470  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.102   2.267   0.892  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.360   1.874   0.278  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.647   0.526   0.358  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.850   0.119  -0.226  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.119  -1.242  -0.135  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.289  -1.701  -0.692  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.132  -0.810  -1.308  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.885   0.539  -1.408  1.00  0.00           C  
HETATM   24  O3  UNL     1       6.769   1.397  -2.040  1.00  0.00           O  
HETATM   25  C22 UNL     1       7.951   0.850  -2.589  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.701   1.013  -0.846  1.00  0.00           C  
HETATM   27  N1  UNL     1       4.398   2.324  -0.910  1.00  0.00           N  
HETATM   28  C24 UNL     1       5.286   3.278  -1.561  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.233   2.726  -0.346  1.00  0.00           C  
HETATM   30  O4  UNL     1       2.930   3.959  -0.397  1.00  0.00           O  
HETATM   31  O5  UNL     1       1.797  -0.346   0.974  1.00  0.00           O  
HETATM   32  N2  UNL     1      -2.592   0.100   1.193  1.00  0.00           N  
HETATM   33  C26 UNL     1      -3.243   0.880   2.268  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.878   0.418  -0.159  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.028  -0.627  -1.092  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.364  -0.360  -2.396  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.557   0.956  -2.804  1.00  0.00           C  
HETATM   38  C31 UNL     1      -3.407   1.977  -1.896  1.00  0.00           C  
HETATM   39  C32 UNL     1      -3.594   3.290  -2.304  1.00  0.00           C  
HETATM   40  C33 UNL     1      -3.440   4.322  -1.407  1.00  0.00           C  
HETATM   41  C34 UNL     1      -3.098   4.053  -0.106  1.00  0.00           C  
HETATM   42  C35 UNL     1      -2.902   2.741   0.334  1.00  0.00           C  
HETATM   43  C36 UNL     1      -3.061   1.723  -0.554  1.00  0.00           C  
HETATM   44  O6  UNL     1      -3.008   5.243   0.569  1.00  0.00           O  
HETATM   45  C37 UNL     1      -3.518   6.299  -0.230  1.00  0.00           C  
HETATM   46  O7  UNL     1      -3.560   5.709  -1.514  1.00  0.00           O  
HETATM   47  H1  UNL     1      -3.693  -7.762   1.036  1.00  0.00           H  
HETATM   48  H2  UNL     1      -4.151  -6.851  -0.413  1.00  0.00           H  
HETATM   49  H3  UNL     1      -2.462  -7.369  -0.197  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.585  -5.195  -1.460  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.510  -2.943  -2.434  1.00  0.00           H  
HETATM   52  H6  UNL     1      -0.267  -4.233   1.976  1.00  0.00           H  
HETATM   53  H7  UNL     1      -0.810  -4.881   3.551  1.00  0.00           H  
HETATM   54  H8  UNL     1      -0.352  -3.167   3.404  1.00  0.00           H  
HETATM   55  H9  UNL     1      -1.877  -1.331   2.563  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.033  -1.965   1.038  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.425  -0.738  -0.136  1.00  0.00           H  
HETATM   58  H12 UNL     1       1.485   0.473   3.415  1.00  0.00           H  
HETATM   59  H13 UNL     1      -0.184  -0.108   3.585  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.195  -1.283   3.226  1.00  0.00           H  
HETATM   61  H15 UNL     1      -0.586   1.830   1.912  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.878   3.340   0.832  1.00  0.00           H  
HETATM   63  H17 UNL     1       3.413  -1.905   0.366  1.00  0.00           H  
HETATM   64  H18 UNL     1       5.558  -2.754  -0.655  1.00  0.00           H  
HETATM   65  H19 UNL     1       7.077  -1.149  -1.763  1.00  0.00           H  
HETATM   66  H20 UNL     1       8.552   0.323  -1.816  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.657   0.097  -3.360  1.00  0.00           H  
HETATM   68  H22 UNL     1       8.532   1.625  -3.131  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.240   3.416  -1.025  1.00  0.00           H  
HETATM   70  H24 UNL     1       5.362   3.139  -2.647  1.00  0.00           H  
HETATM   71  H25 UNL     1       4.786   4.291  -1.459  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.594   1.253   3.035  1.00  0.00           H  
HETATM   73  H27 UNL     1      -4.157   1.390   1.986  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.732  -0.016   2.836  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.487  -1.111  -3.131  1.00  0.00           H  
HETATM   76  H30 UNL     1      -3.823   1.176  -3.828  1.00  0.00           H  
HETATM   77  H31 UNL     1      -3.859   3.522  -3.311  1.00  0.00           H  
HETATM   78  H32 UNL     1      -2.588   2.637   1.309  1.00  0.00           H  
HETATM   79  H33 UNL     1      -4.545   6.500   0.109  1.00  0.00           H  
HETATM   80  H34 UNL     1      -2.863   7.192  -0.198  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   50
CONECT    5    6    6   51
CONECT    6    7   35
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   52   53   54
CONECT   11   12   32   55
CONECT   12   13   56   57
CONECT   13   14   15   31
CONECT   14   58   59   60
CONECT   15   16   16   61
CONECT   16   17   62
CONECT   17   18   18   29
CONECT   18   19   31
CONECT   19   20   20   26
CONECT   20   21   63
CONECT   21   22   22   64
CONECT   22   23   65
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   66   67   68
CONECT   26   27
CONECT   27   28   29
CONECT   28   69   70   71
CONECT   29   30   30
CONECT   32   33   34
CONECT   33   72   73   74
CONECT   34   35   35   43
CONECT   35   36
CONECT   36   37   37   75
CONECT   37   38   76
CONECT   38   39   39   43
CONECT   39   40   77
CONECT   40   41   41   46
CONECT   41   42   44
CONECT   42   43   43   78
CONECT   44   45
CONECT   45   46   79   80
END

HMDB0040379
     RDKit          3D
Simulanoquinoline
 80 87  0  0  0  0  0  0  0  0999 V2000
   -3.3591   -6.9738    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -5.8008    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -4.5522    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -4.3358   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -3.0738   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.9854   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.1986    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.4581    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -3.6795    2.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -3.9852    2.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -1.0635    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.9484    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.0014    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -0.2916    3.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    1.4097    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    2.2667    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.8735    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    0.5258    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    0.1186   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -1.2416   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -1.7010   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -0.8098   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    0.5389   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    1.3969   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    0.8501   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    1.0128   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    2.3238   -0.9103 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    3.2783   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.7260   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    3.9595   -0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.3460    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.1000    1.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    0.8796    2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    0.4176   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284   -0.6271   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.3599   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    0.9564   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    1.9767   -1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    3.2902   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    4.3222   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    4.0527   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    2.7410    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    1.7231   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    5.2427    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    6.2994   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    5.7091   -1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -7.7620    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -6.8513   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -7.3687   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -5.1953   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.9431   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -4.2329    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -4.8805    3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -3.1667    3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -1.3313    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -1.9652    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -0.7379   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.4727    3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -0.1085    3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.2829    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    1.8295    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    3.3404    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -1.9050    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -2.7537   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -1.1489   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    0.3232   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572    0.0965   -3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323    1.6247   -3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405    3.4160   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    3.1386   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    4.2909   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.2532    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    1.3895    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -0.0158    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.1115   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    1.1760   -3.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    3.5224   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    2.6375    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    6.5002    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    7.1921   -0.1976 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
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  6  7  1  0
  7  8  2  0
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  9 10  1  0
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  8  3  1  0
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  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
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 45 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
trans-2-p-Menthene-1,4-diol	HMDB

Chemical Formula

C₃₇H₃₄N₂O₇

Average Molecular Weight

618.6751

Monoisotopic Molecular Weight

618.236601452

IUPAC Name

2-({17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}methyl)-7-methoxy-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one

Traditional Name

CAS Registry Number

155416-22-1

SMILES

COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1

InChI Identifier

InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3

InChI Key

NUVWARFQHKLGOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Dihydrobenzophenanthridine alkaloids

Direct Parent

Dihydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Dihydrobenzophenanthridine alkaloid skeleton
Benzoquinoline
Phenanthridine
Pyranoquinoline
Dihydroquinolone
Dihydroquinoline
Naphthalene
Pyranopyridine
Quinoline
Benzodioxole
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Aralkylamine
Pyridinone
Pyridine
Pyran
Benzenoid
Vinylogous ester
Heteroaromatic compound
Tertiary amine
Lactam
Organoheterocyclic compound
Acetal
Ether
Azacycle
Oxacycle
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040379)

Cellular substructure

Membrane (HMDB: HMDB0040379)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040379)

Source

Exogenous

Food

Food (HMDB: HMDB0040379)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040379)

Not Available

Nutrient (HMDB: HMDB0040379)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 243 °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	0.0038 g/L	ALOGPS
logP	5.29	ALOGPS
logP	4.89	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	2.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.89 m³·mol⁻¹	ChemAxon
Polarizability	65.84 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	237.805	31661259
DarkChem	[M-H]-	235.536	31661259
DeepCCS	[M-2H]-	274.595	30932474
DeepCCS	[M+Na]+	249.021	30932474
AllCCS	[M+H]+	245.8	32859911
AllCCS	[M+H-H2O]+	244.2	32859911
AllCCS	[M+NH4]+	247.3	32859911
AllCCS	[M+Na]+	247.7	32859911
AllCCS	[M-H]-	233.2	32859911
AllCCS	[M+Na-2H]-	235.2	32859911
AllCCS	[M+HCOO]-	237.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Simulanoquinoline	COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1	6595.2	Standard polar	33892256
Simulanoquinoline	COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1	4805.0	Standard non polar	33892256
Simulanoquinoline	COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1	5486.9	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 - Simulanoquinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0319021000-cfbe03b8ca2f51287f5c	2017-09-01	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 - Simulanoquinoline 10V, Positive-QTOF	splash10-014i-0020039000-88c48389ddcad2cbeabd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 20V, Positive-QTOF	splash10-01ba-0198021000-4b9d33f6ce0e89f7d2b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 40V, Positive-QTOF	splash10-0i00-1691020000-a63b6758c7399d9729c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 10V, Negative-QTOF	splash10-014i-0000009000-72e8d268537601d9b51d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 20V, Negative-QTOF	splash10-0gi0-2000089000-a6791e04f417dfeecff7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 40V, Negative-QTOF	splash10-0a4r-5810190000-7047ceb8a637d3cf5760	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 10V, Negative-QTOF	splash10-014i-0000009000-0ed881463702c1a7e2ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 20V, Negative-QTOF	splash10-014i-0000049000-625d0f20d1ddd9d28a25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 40V, Negative-QTOF	splash10-02ms-0002095000-3708bd1e88fee57c39d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 10V, Positive-QTOF	splash10-014i-0000009000-5eece3dcfcfe03b7d778	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 20V, Positive-QTOF	splash10-014i-0012029000-f319cd1beeb5a90b3283	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulanoquinoline 40V, Positive-QTOF	splash10-02ua-0019022000-e174ef5af0044f2d9811	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

FDB020111

KNApSAcK ID

C00010919

Chemspider ID

4479100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

300085

PDB ID

Not Available

ChEBI ID

172774

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 Simulanoquinoline (HMDB0040379)

MOL for HMDB0040379 (Simulanoquinoline)

3D MOL for HMDB0040379 (Simulanoquinoline)

3D SDF for HMDB0040379 (Simulanoquinoline)

3D-SDF for HMDB0040379 (Simulanoquinoline)

PDB for HMDB0040379 (Simulanoquinoline)

3D PDB for HMDB0040379 (Simulanoquinoline)

SMILES for HMDB0040379 (Simulanoquinoline)

INCHI for HMDB0040379 (Simulanoquinoline)

Structure for HMDB0040379 (Simulanoquinoline)

3D Structure for HMDB0040379 (Simulanoquinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra