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Showing metabocard for 7-Formyldehydrothalicsimidine (HMDB0033097)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:43 UTC
Update Date2022-03-07 02:53:35 UTC
HMDB IDHMDB0033097
Secondary Accession Numbers
  • HMDB33097
Metabolite Identification
Common Name7-Formyldehydrothalicsimidine
Description7-Formyldehydrothalicsimidine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. 7-Formyldehydrothalicsimidine is a moderately basic compound (based on its pKa). Outside of the human body, 7-formyldehydrothalicsimidine has been detected, but not quantified in, beverages and fruits. This could make 7-formyldehydrothalicsimidine a potential biomarker for the consumption of these foods.
Structure
Data?1563862352
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033097 (7-Formyldehydrothalicsimidine)


  Mrv0541 02241215472D          

 30 33  0  0  0  0            999 V2000
   -1.0733   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033097 (7-Formyldehydrothalicsimidine)

HMDB0033097
     RDKit          3D
7-Formyldehydrothalicsimidine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -5.8403    1.7616    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597    0.5009    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.2896    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    1.3720    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    1.1398    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    2.2210    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    3.5529    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    4.0309    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    1.9924    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    0.7062    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    0.5234    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -0.7746   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.9185   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -1.0620    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -1.8404   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -3.0861   -0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -3.7510   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -1.6692   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -2.8542   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -3.3785   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.3969    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.1605    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.2241    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.9946    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -2.0444    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -3.3611    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    1.6698    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.8387    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    3.0760    0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    4.3433   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490    1.6352    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376    2.1751   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    2.4690    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    2.3879    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    4.1398   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -0.7312    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -0.4460    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590   -2.1113    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -3.8828   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -4.7887   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -3.2568   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -3.3635   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -4.4288   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -2.7588   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.2254    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -3.5455   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -3.5727    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -4.1117    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.4202    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    1.9665   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    3.7702    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.6142    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    4.8231   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    5.0699    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    4.2497   -1.3584 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
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24  3  1  0
 22  5  1  0
 29  9  1  0
 21 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END
Download

3D SDF for HMDB0033097 (7-Formyldehydrothalicsimidine)


  Mrv0541 02241215472D          

 30 33  0  0  0  0            999 V2000
   -1.0733   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033097

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO6/c1-24-8-7-12-18-19(22(29-5)23(30-6)21(12)28-4)14-10-17(27-3)16(26-2)9-13(14)15(11-25)20(18)24/h9-11H,7-8H2,1-6H3

> <INCHI_KEY>
JSQVAGZIQIKFIG-UHFFFAOYSA-N

> <FORMULA>
C23H25NO6

> <MOLECULAR_WEIGHT>
411.4477

> <EXACT_MASS>
411.168187537

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24331441952165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.0242777106666647

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3640891650546307

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
115.5966

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033097 (7-Formyldehydrothalicsimidine)

HMDB0033097
     RDKit          3D
7-Formyldehydrothalicsimidine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -5.8403    1.7616    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597    0.5009    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.2896    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    1.3720    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    1.1398    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    2.2210    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    3.5529    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    4.0309    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    1.9924    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    0.7062    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    0.5234    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -0.7746   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.9185   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -1.0620    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -1.8404   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -3.0861   -0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -3.7510   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -1.6692   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -2.8542   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -3.3785   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.3969    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.1605    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.2241    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.9946    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -2.0444    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -3.3611    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    1.6698    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.8387    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    3.0760    0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    4.3433   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490    1.6352    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376    2.1751   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    2.4690    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    2.3879    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    4.1398   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -0.7312    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -0.4460    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590   -2.1113    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -3.8828   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -4.7887   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -3.2568   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -3.3635   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -4.4288   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -2.7588   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.2254    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -3.5455   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -3.5727    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -4.1117    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.4202    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    1.9665   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    3.7702    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.6142    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    4.8231   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    5.0699    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    4.2497   -1.3584 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
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24  3  1  0
 22  5  1  0
 29  9  1  0
 21 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END
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PDB for HMDB0033097 (7-Formyldehydrothalicsimidine)

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  C   UNK     0      -2.003  -1.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.003  -3.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.665  -3.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.670  -3.078   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.670  -1.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.665  -0.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.003  -0.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.003   0.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.670   1.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.665   0.780   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.334   1.548   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.334   3.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.003   3.848   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.670   3.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.660   3.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.993   3.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.993   1.548   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.660   5.398   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.675   0.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.001   6.172   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.334   3.856   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.675   3.082   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.334   0.775   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.675   1.548   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.344  -3.851   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.665  -5.398   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.344  -1.533   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.685  -0.760   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.685  -3.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.006  -6.172   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8   27                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    6    9   17                                                  
CONECT   11    8   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   21                                                  
CONECT   17   10   16   23                                                  
CONECT   18   15   20                                                       
CONECT   19   11                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   17   24                                                       
CONECT   24   23                                                            
CONECT   25    2   29                                                       
CONECT   26    3   30                                                       
CONECT   27    7   28                                                       
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END
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3D PDB for HMDB0033097 (7-Formyldehydrothalicsimidine)

COMPND    HMDB0033097
HETATM    1  C1  UNL     1      -5.840   1.762   0.482  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.260   0.501   0.395  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.890   0.290   0.300  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.061   1.372   0.291  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.709   1.140   0.194  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.840   2.221   0.234  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.374   3.553   0.345  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.564   4.031   1.491  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.491   1.992   0.185  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.030   0.706   0.093  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.386   0.523   0.059  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.908  -0.775  -0.024  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.303  -0.918  -0.053  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.035  -1.062   1.130  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.058  -1.840  -0.074  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.662  -3.086  -0.157  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.029  -3.751  -1.323  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.666  -1.669  -0.041  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.020  -2.854  -0.117  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.137  -3.378  -1.476  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.181  -0.397   0.049  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.197  -0.161   0.107  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.058  -1.224   0.123  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.447  -0.995   0.221  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.355  -2.044   0.238  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.843  -3.361   0.153  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.313   1.670   0.099  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.721   2.839   0.806  1.00  0.00           C  
HETATM   29  N1  UNL     1       1.387   3.076   0.211  1.00  0.00           N  
HETATM   30  C23 UNL     1       0.998   4.343  -0.350  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.849   1.635   0.974  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.038   2.175  -0.521  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.294   2.469   1.139  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.401   2.388   0.354  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.613   4.140  -0.511  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.098  -0.731   0.945  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.658  -0.446   1.971  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.059  -2.111   1.503  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.151  -3.883  -1.342  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.586  -4.789  -1.275  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.756  -3.257  -2.261  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.195  -3.363  -1.777  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.228  -4.429  -1.483  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.416  -2.759  -2.198  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.759  -2.225   0.128  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.395  -3.545  -0.838  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.070  -3.573   0.919  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.681  -4.112   0.241  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.313   1.420   0.498  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.492   1.967  -0.975  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.303   3.770   0.694  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.549   2.614   1.873  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.003   4.823  -0.614  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.565   5.070   0.323  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.544   4.250  -1.358  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   34
CONECT    5    6    6   22
CONECT    6    7    9
CONECT    7    8    8   35
CONECT    9   10   10   29
CONECT   10   11   21
CONECT   11   12   12   27
CONECT   12   13   15
CONECT   13   14
CONECT   14   36   37   38
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   39   40   41
CONECT   18   19   21
CONECT   19   20
CONECT   20   42   43   44
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24   45
CONECT   24   25
CONECT   25   26
CONECT   26   46   47   48
CONECT   27   28   49   50
CONECT   28   29   51   52
CONECT   29   30
CONECT   30   53   54   55
END
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SMILES for HMDB0033097 (7-Formyldehydrothalicsimidine)

COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O
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INCHI for HMDB0033097 (7-Formyldehydrothalicsimidine)

InChI=1S/C23H25NO6/c1-24-8-7-12-18-19(22(29-5)23(30-6)21(12)28-4)14-10-17(27-3)16(26-2)9-13(14)15(11-25)20(18)24/h9-11H,7-8H2,1-6H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC23H25NO6
Average Molecular Weight411.4477
Monoisotopic Molecular Weight411.168187537
IUPAC Name4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde
Traditional Name4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O
InChI Identifier
InChI=1S/C23H25NO6/c1-24-8-7-12-18-19(22(29-5)23(30-6)21(12)28-4)14-10-17(27-3)16(26-2)9-13(14)15(11-25)20(18)24/h9-11H,7-8H2,1-6H3
InChI KeyJSQVAGZIQIKFIG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassAporphines
Sub ClassNot Available
Direct ParentAporphines
Alternative Parents
Substituents
  • Aporphine
  • Benzoquinoline
  • Phenanthrene
  • Naphthalene
  • Quinoline
  • Anisole
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Vinylogous amide
  • Tertiary amine
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aldehyde
  • Organic oxide
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point160 - 162 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP3.76ALOGPS
logP3.02ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)2.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity115.6 m³·mol⁻¹ChemAxon
Polarizability44.24 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+194.76731661259
DarkChem[M-H]-192.98431661259
DeepCCS[M+H]+191.40430932474
DeepCCS[M-H]-189.04730932474
DeepCCS[M-2H]-222.68230932474
DeepCCS[M+Na]+197.91130932474
AllCCS[M+H]+197.032859911
AllCCS[M+H-H2O]+194.432859911
AllCCS[M+NH4]+199.432859911
AllCCS[M+Na]+200.132859911
AllCCS[M-H]-205.532859911
AllCCS[M+Na-2H]-205.532859911
AllCCS[M+HCOO]-205.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-FormyldehydrothalicsimidineCOC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O4531.9Standard polar33892256
7-FormyldehydrothalicsimidineCOC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O3315.5Standard non polar33892256
7-FormyldehydrothalicsimidineCOC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O3720.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Formyldehydrothalicsimidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00l2-0009000000-dbee8c724bcae35d841f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Formyldehydrothalicsimidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 10V, Positive-QTOFsplash10-03di-0002900000-06339c2630b098ee7bd92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 20V, Positive-QTOFsplash10-03e9-0009500000-32b606ba174f2ae41fcb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 40V, Positive-QTOFsplash10-0gb9-0019000000-fcf3bf0dd548838d43de2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 10V, Negative-QTOFsplash10-03di-0001900000-868c888ab2010c75ccff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 20V, Negative-QTOFsplash10-03dl-0009400000-a9defc595c8d07b2a1422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 40V, Negative-QTOFsplash10-0c03-0029000000-06615401081366b78d512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 10V, Positive-QTOFsplash10-03di-0000900000-23ba5b7e162aa77a5c372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 20V, Positive-QTOFsplash10-03di-0001900000-092a055e34cf3a62a9ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 40V, Positive-QTOFsplash10-014i-0019000000-4e2b931f3878f73aad0b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 10V, Negative-QTOFsplash10-03di-0000900000-8f13a506ce6ad837e44f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 20V, Negative-QTOFsplash10-02u0-0009200000-0ce1b9968a9f0c8153b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Formyldehydrothalicsimidine 40V, Negative-QTOFsplash10-0nmi-0009200000-13ed941f5b3aa7af85192021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011092
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100952373
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .