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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:37:04 UTC

Update Date

2021-09-26 23:09:36 UTC

HMDB ID

HMDB0255081

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Allylsecoboldine

Description

N-Allylsecoboldine belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety. Based on a literature review a small amount of articles have been published on N-Allylsecoboldine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-allylsecoboldine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Allylsecoboldine 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

  Mrv1652309112116372D          

 27 29  0  0  0  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0255081
     RDKit          3D
N-Allylsecoboldine
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.8230   -2.1752   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -1.8326    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.4358    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.0755    0.6295 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    0.8492   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.3603    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.5286   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    0.9643   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    2.2923   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    2.6803   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    4.0346   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    1.7658   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    2.3114   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.5564   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    0.4623   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    0.0345   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.2770   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -2.1883    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.8174    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -2.7538    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -2.3802    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -3.3011    1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -1.0799    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -0.6285    0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    0.7081    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.1019    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.4884    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.1555   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -2.4628   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -1.8475    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -1.4996   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -2.0711    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.2959   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    1.7957   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    1.0735    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.2948    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.3592    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    1.3312   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.3793   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.9707   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    4.7167   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    2.8574   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    3.3879   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    1.6005   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.5632   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -3.2285    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -3.7837    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -4.2804    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    1.0446   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    0.8256    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    1.4045    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.8904    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 16  8  1  0
 27 19  1  0
 27 15  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

  Mrv1652309112116372D          

 27 29  0  0  0  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255081

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C=CC3=C(C(OC)=C(O)C=C3CCN(C)CC=C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO4/c1-5-9-23(2)10-8-15-12-19(25)22(27-4)21-16(15)7-6-14-11-18(24)20(26-3)13-17(14)21/h5-7,11-13,24-25H,1,8-10H2,2-4H3

> <INCHI_KEY>
YNBWUYOUFROCCL-UHFFFAOYSA-N

> <FORMULA>
C22H25NO4

> <MOLECULAR_WEIGHT>
367.445

> <EXACT_MASS>
367.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92982901723884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethoxy-8-{2-[methyl(prop-2-en-1-yl)amino]ethyl}phenanthrene-2,6-diol

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.5644109809722404

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.10737301219949

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.548839737088835

> <JCHEM_PKA_STRONGEST_BASIC>
8.815605664916355

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
108.307

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethoxy-8-{2-[methyl(prop-2-en-1-yl)amino]ethyl}phenanthrene-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255081
     RDKit          3D
N-Allylsecoboldine
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.8230   -2.1752   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -1.8326    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.4358    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.0755    0.6295 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    0.8492   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.3603    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.5286   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    0.9643   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    2.2923   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    2.6803   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    4.0346   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    1.7658   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    2.3114   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.5564   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    0.4623   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    0.0345   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.2770   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -2.1883    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.8174    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -2.7538    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -2.3802    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -3.3011    1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -1.0799    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -0.6285    0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    0.7081    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.1019    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.4884    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.1555   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -2.4628   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -1.8475    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -1.4996   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -2.0711    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.2959   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    1.7957   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    1.0735    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.2948    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.3592    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    1.3312   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.3793   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.9707   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    4.7167   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    2.8574   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    3.3879   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    1.6005   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.5632   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -3.2285    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -3.7837    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -4.2804    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    1.0446   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    0.8256    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    1.4045    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.8904    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 16  8  1  0
 27 19  1  0
 27 15  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  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       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13    9                                                  
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22    8   23                                                       
CONECT   23   22                                                            
CONECT   24    7                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0255081
HETATM    1  C1  UNL     1       6.823  -2.175  -0.445  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.949  -1.833   0.508  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.538  -1.436   0.143  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.385  -0.076   0.630  1.00  0.00           N  
HETATM    5  C4  UNL     1       5.212   0.849  -0.123  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.016   0.360   0.710  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.368   0.529  -0.623  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.946   0.964  -0.524  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.610   2.292  -0.709  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.691   2.680  -0.596  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.970   4.035  -0.792  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.714   1.766  -0.294  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.954   2.311  -0.232  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.707   2.556  -1.457  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.390   0.462  -0.106  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.051   0.035  -0.221  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.267  -1.277  -0.041  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.696  -2.188   0.258  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.006  -1.817   0.388  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.966  -2.754   0.732  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.270  -2.380   0.903  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.245  -3.301   1.246  1.00  0.00           O  
HETATM   23  C19 UNL     1      -4.628  -1.080   0.736  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.929  -0.629   0.895  1.00  0.00           O  
HETATM   25  C20 UNL     1      -6.296   0.708   0.723  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.677  -0.102   0.385  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.376  -0.488   0.211  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.478  -2.155  -1.466  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.836  -2.463  -0.225  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.285  -1.848   1.537  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.389  -1.500  -0.936  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.857  -2.071   0.737  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.577   0.296  -1.019  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.722   1.796  -0.360  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.091   1.073   0.522  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.476  -0.295   1.404  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.070   1.359   1.259  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.880   1.331  -1.219  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.473  -0.379  -1.237  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.421   2.971  -0.939  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.288   4.717  -1.004  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.714   2.857  -1.109  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.280   3.388  -2.024  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.783   1.601  -1.967  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.317  -1.563  -0.154  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.452  -3.229   0.400  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.644  -3.784   0.859  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.977  -4.280   1.372  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.222   1.045  -0.316  1.00  0.00           H  
HETATM   50  H23 UNL     1      -7.353   0.826   1.042  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.700   1.404   1.359  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.008   0.890   0.325  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3   30
CONECT    3    4   31   32
CONECT    4    5    6
CONECT    5   33   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9    9   16
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41
CONECT   12   13   15
CONECT   13   14
CONECT   14   42   43   44
CONECT   15   16   16   27
CONECT   16   17
CONECT   17   18   18   45
CONECT   18   19   46
CONECT   19   20   20   27
CONECT   20   21   47
CONECT   21   22   23   23
CONECT   22   48
CONECT   23   24   26
CONECT   24   25
CONECT   25   49   50   51
CONECT   26   27   27   52
END

HMDB0255081
     RDKit          3D
N-Allylsecoboldine
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.8230   -2.1752   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -1.8326    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.4358    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.0755    0.6295 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    0.8492   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.3603    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.5286   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    0.9643   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    2.2923   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    2.6803   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    4.0346   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    1.7658   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    2.3114   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.5564   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    0.4623   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    0.0345   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.2770   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -2.1883    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.8174    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -2.7538    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -2.3802    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -3.3011    1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -1.0799    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -0.6285    0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    0.7081    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.1019    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.4884    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.1555   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -2.4628   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -1.8475    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -1.4996   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -2.0711    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.2959   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    1.7957   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    1.0735    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.2948    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.3592    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    1.3312   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.3793   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.9707   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    4.7167   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    2.8574   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    3.3879   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    1.6005   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.5632   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -3.2285    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -3.7837    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -4.2804    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    1.0446   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    0.8256    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    1.4045    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.8904    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 16  8  1  0
 27 19  1  0
 27 15  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅NO₄

Average Molecular Weight

367.445

Monoisotopic Molecular Weight

367.178358289

IUPAC Name

3,5-dimethoxy-8-{2-[methyl(prop-2-en-1-yl)amino]ethyl}phenanthrene-2,6-diol

Traditional Name

3,5-dimethoxy-8-{2-[methyl(prop-2-en-1-yl)amino]ethyl}phenanthrene-2,6-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C=CC3=C(C(OC)=C(O)C=C3CCN(C)CC=C)C2=C1

InChI Identifier

InChI=1S/C22H25NO4/c1-5-9-23(2)10-8-15-12-19(25)22(27-4)21-16(15)7-6-14-11-18(24)20(26-3)13-17(14)21/h5-7,11-13,24-25H,1,8-10H2,2-4H3

InChI Key

YNBWUYOUFROCCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

6,6a-secoaporphines

Sub Class

Not Available

Direct Parent

6,6a-secoaporphines

Alternative Parents

Substituents

6,6a-secoaporphine
Phenanthrol
Phenanthrene
2-naphthol
Naphthalene
Phenethylamine
Anisole
Phenol ether
Aralkylamine
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.25	ALOGPS
logP	3.56	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.31 m³·mol⁻¹	ChemAxon
Polarizability	40.93 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.186	30932474
DeepCCS	[M-H]-	188.828	30932474
DeepCCS	[M-2H]-	222.886	30932474
DeepCCS	[M+Na]+	198.113	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Allylsecoboldine	COC1=C(O)C=C2C=CC3=C(C(OC)=C(O)C=C3CCN(C)CC=C)C2=C1	4892.7	Standard polar	33892256
N-Allylsecoboldine	COC1=C(O)C=C2C=CC3=C(C(OC)=C(O)C=C3CCN(C)CC=C)C2=C1	2886.1	Standard non polar	33892256
N-Allylsecoboldine	COC1=C(O)C=C2C=CC3=C(C(OC)=C(O)C=C3CCN(C)CC=C)C2=C1	3318.2	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 - N-Allylsecoboldine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9014000000-8d92ad32a4f410ffa489	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Allylsecoboldine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Allylsecoboldine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Allylsecoboldine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Allylsecoboldine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Allylsecoboldine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Allylsecoboldine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Allylsecoboldine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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

8537061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10361612

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 N-Allylsecoboldine (HMDB0255081)

MOL for HMDB0255081 (N-Allylsecoboldine)

3D MOL for HMDB0255081 (N-Allylsecoboldine)

3D SDF for HMDB0255081 (N-Allylsecoboldine)

3D-SDF for HMDB0255081 (N-Allylsecoboldine)

PDB for HMDB0255081 (N-Allylsecoboldine)

3D PDB for HMDB0255081 (N-Allylsecoboldine)

SMILES for HMDB0255081 (N-Allylsecoboldine)

INCHI for HMDB0255081 (N-Allylsecoboldine)

Structure for HMDB0255081 (N-Allylsecoboldine)

3D Structure for HMDB0255081 (N-Allylsecoboldine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra