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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:10:03 UTC

Update Date

2021-09-26 23:13:31 UTC

HMDB ID

HMDB0257264

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-

Description

2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review very few articles have been published on 2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2h-benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112120102D          

 25 27  0  0  0  0            999 V2000
   -0.6165   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -0.5356    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END

HMDB0257264
     RDKit          3D
2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.1518    1.2625   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    0.9333   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.1547   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.2401   -1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.5570   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.6107   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.2461   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -0.8994   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.1897   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -2.3365   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -3.2343   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.3288    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.6456    0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    0.2782    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.8085    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.0646    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.3088    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.7459    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    1.2886    0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    0.4631    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.3276    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.5010    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.8231    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.6914    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    0.3624    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955    1.9882   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.6910   -3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.3489   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    0.6072   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    1.8603   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -2.0971   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -0.9011   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.4377   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    1.3095   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6131   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -2.7085   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -4.0257   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -3.6797   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    1.3063    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -0.0978    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.3084    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.4825    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    2.8222    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    2.9135    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.9117    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    2.5024    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    0.9978    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.5188    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.3888    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.0196    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.4452    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -1.4723   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -2.4858    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -1.0350    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -2.0835    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    0.2598   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    1.3280    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    0.3921    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21  3  1  0
 19  6  1  0
 16  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END


  Mrv1652309112120102D          

 25 27  0  0  0  0            999 V2000
   -0.6165   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -0.5356    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257264

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(O)CC2N(CCC3=CC(OC)=C(OC)C=C23)CC1CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3

> <INCHI_KEY>
TUNMGCULOKMBNJ-UHFFFAOYSA-N

> <FORMULA>
C21H33NO3

> <MOLECULAR_WEIGHT>
347.499

> <EXACT_MASS>
347.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.298080710432096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.4755942696666677

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.459245583740891

> <JCHEM_PKA_STRONGEST_BASIC>
8.438543817476656

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
101.5604

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257264
     RDKit          3D
2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.1518    1.2625   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    0.9333   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.1547   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.2401   -1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.5570   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.6107   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.2461   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -0.8994   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.1897   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -2.3365   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -3.2343   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.3288    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.6456    0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    0.2782    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.8085    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.0646    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.3088    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.7459    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    1.2886    0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    0.4631    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.3276    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.5010    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.8231    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.6914    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    0.3624    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955    1.9882   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.6910   -3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.3489   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    0.6072   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    1.8603   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -2.0971   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -0.9011   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.4377   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    1.3095   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6131   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -2.7085   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -4.0257   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -3.6797   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    1.3063    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -0.0978    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.3084    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.4825    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    2.8222    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    2.9135    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.9117    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    2.5024    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    0.9978    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.5188    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.3888    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.0196    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.4452    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -1.4723   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -2.4858    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -1.0350    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -2.0835    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    0.2598   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    1.3280    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    0.3921    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21  3  1  0
 19  6  1  0
 16  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.151  -0.473   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.883  -1.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.104  -5.184   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.516  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.056  -5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.746  -6.517   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.034  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.804  -2.516   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.494  -1.183   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.034  -1.183   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.831  -1.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16   25                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    9   22                                                       
CONECT   22   21                                                            
CONECT   23    8   24                                                       
CONECT   24   23                                                            
CONECT   25    3                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0257264
HETATM    1  C1  UNL     1      -3.152   1.262  -2.383  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.677   0.933  -2.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.602  -0.155  -1.024  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.309  -1.240  -1.577  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.150  -0.557  -0.881  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.686   0.611  -0.475  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.086   0.246  -0.199  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.655  -0.899  -0.686  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.997  -1.190  -0.407  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.613  -2.337  -0.878  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.834  -3.234  -1.671  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.776  -0.329   0.365  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.120  -0.646   0.629  1.00  0.00           O  
HETATM   14  C11 UNL     1       6.843   0.278   1.419  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.193   0.809   0.843  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.898   1.065   0.559  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.215   2.309   1.091  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.921   1.746   1.675  1.00  0.00           C  
HETATM   19  N1  UNL     1       0.091   1.289   0.611  1.00  0.00           N  
HETATM   20  C16 UNL     1      -0.934   0.463   1.224  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.138   0.328   0.270  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.123  -0.501   0.983  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.412  -0.823   0.362  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.172  -1.691   1.389  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.305   0.362   0.099  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.496   1.988  -1.648  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.246   1.691  -3.417  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.767   0.349  -2.355  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.247   0.607  -3.061  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.142   1.860  -1.798  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.059  -2.097  -1.148  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.168  -0.901  -1.903  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.029  -1.438  -0.221  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.694   1.310  -1.365  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.121  -1.613  -1.288  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.342  -2.708  -2.508  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.473  -4.026  -2.122  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.077  -3.680  -1.019  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.819   1.306   1.007  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.891  -0.098   1.552  1.00  0.00           H  
HETATM   41  H16 UNL     1       6.347   0.308   2.427  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.818   1.483   1.452  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.827   2.822   1.831  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.926   2.914   0.216  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.245   0.912   2.361  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.406   2.502   2.302  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.308   0.998   2.106  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.570  -0.519   1.524  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.456   1.389   0.121  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.336   0.020   1.963  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.612  -1.445   1.294  1.00  0.00           H  
HETATM   52  H27 UNL     1      -4.291  -1.472  -0.520  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.455  -2.486   1.674  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.311  -1.035   2.273  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.097  -2.084   0.964  1.00  0.00           H  
HETATM   56  H31 UNL     1      -5.698   0.260  -0.938  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.786   1.328   0.261  1.00  0.00           H  
HETATM   58  H33 UNL     1      -6.201   0.392   0.752  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5   21
CONECT    4   31
CONECT    5    6   32   33
CONECT    6    7   19   34
CONECT    7    8    8   16
CONECT    8    9   35
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   36   37   38
CONECT   12   13   15
CONECT   13   14
CONECT   14   39   40   41
CONECT   15   16   16   42
CONECT   16   17
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20
CONECT   20   21   47   48
CONECT   21   22   49
CONECT   22   23   50   51
CONECT   23   24   25   52
CONECT   24   53   54   55
CONECT   25   56   57   58
END

HMDB0257264
     RDKit          3D
2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.1518    1.2625   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    0.9333   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.1547   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.2401   -1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.5570   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.6107   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.2461   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -0.8994   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.1897   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -2.3365   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -3.2343   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.3288    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.6456    0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    0.2782    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.8085    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.0646    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.3088    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.7459    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    1.2886    0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    0.4631    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.3276    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.5010    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.8231    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.6914    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    0.3624    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955    1.9882   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.6910   -3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.3489   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    0.6072   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    1.8603   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -2.0971   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -0.9011   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.4377   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    1.3095   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6131   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -2.7085   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -4.0257   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -3.6797   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    1.3063    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -0.0978    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.3084    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.4825    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    2.8222    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    2.9135    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.9117    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    2.5024    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    0.9978    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.5188    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.3888    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.0196    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.4452    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -1.4723   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -2.4858    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -1.0350    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -2.0835    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    0.2598   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    1.3280    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    0.3921    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
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 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21  3  1  0
 19  6  1  0
 16  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₃NO₃

Average Molecular Weight

347.499

Monoisotopic Molecular Weight

347.246043927

IUPAC Name

2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

Traditional Name

2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

CAS Registry Number

Not Available

SMILES

CCC1(O)CC2N(CCC3=CC(OC)=C(OC)C=C23)CC1CC(C)C

InChI Identifier

InChI=1S/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3

InChI Key

TUNMGCULOKMBNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Piperidine
Benzenoid
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.4	ALOGPS
logP	3.48	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.56 m³·mol⁻¹	ChemAxon
Polarizability	41.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	219.501	30932474
DeepCCS	[M+Na]+	194.854	30932474
AllCCS	[M+H]+	186.3	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.9	32859911
AllCCS	[M+Na]+	189.7	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-	CCC1(O)CC2N(CCC3=CC(OC)=C(OC)C=C23)CC1CC(C)C	3539.2	Standard polar	33892256
2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-	CCC1(O)CC2N(CCC3=CC(OC)=C(OC)C=C23)CC1CC(C)C	2570.1	Standard non polar	33892256
2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-	CCC1(O)CC2N(CCC3=CC(OC)=C(OC)C=C23)CC1CC(C)C	2727.0	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 - 2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbc-4295000000-061d4ce61981ed44f74e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9345

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)- (HMDB0257264)

MOL for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

3D MOL for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

3D SDF for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

3D-SDF for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

PDB for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

3D PDB for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

SMILES for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

INCHI for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

Structure for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

3D Structure for HMDB0257264 (2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra