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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:04:55 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033366

Secondary Accession Numbers

HMDB33366

Metabolite Identification

Common Name

4-Hydroxynornantenine

Description

4-Hydroxynornantenine 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. 4-Hydroxynornantenine is a very strong basic compound (based on its pKa). Outside of the human body, 4-hydroxynornantenine has been detected, but not quantified in, herbs and spices. This could make 4-hydroxynornantenine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307052D          

 25 29  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.8579    0.8250    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
    0.0000    3.3000    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
    4.8419    1.6500    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
    2.1434    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
    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
    3.5724    1.2375    0.0000 C   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
    0.7145    3.7125    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   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
    4.3570    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25  8  1  0  0  0  0
 25 15  1  0  0  0  0
M  END

HMDB0033366
     RDKit          3D
4-Hydroxynornantenine
 44 48  0  0  0  0  0  0  0  0999 V2000
   -4.0013   -2.8914    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -2.6424    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.3941    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.2335    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.0059    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.0147    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.1787    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -1.3786    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -2.5891    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -3.4029   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.0911   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.2096    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -1.0853    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.1563   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.2772   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.1578   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.4034   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    2.3450    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    3.1214   -0.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    3.4437   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    2.2161    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    2.3609    1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.0645   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.4200    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -2.0501    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -3.7969   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -2.1017    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -3.2294    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.2431    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.2111   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.7292   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -3.7026   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.1732    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    2.2271   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    2.6506   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    3.2255    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.8545    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    2.5373   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    4.1547   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    3.9716    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.1087   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    2.0122    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.8520   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -1.5740    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 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
 14 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 16 11  1  0
 21  5  1  0
 18  6  1  0
 25 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
M  END


  Mrv0541 05061307052D          

 25 29  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.8579    0.8250    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
    0.0000    3.3000    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
    4.8419    1.6500    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
    2.1434    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
    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
    3.5724    1.2375    0.0000 C   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
    0.7145    3.7125    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   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
    4.3570    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25  8  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033366

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C3C(CC4=CC5=C(OCO5)C=C24)NCC(O)C3=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO5/c1-22-16-6-11-13(21)7-20-12-3-9-4-14-15(25-8-24-14)5-10(9)18(17(11)12)19(16)23-2/h4-6,12-13,20-21H,3,7-8H2,1-2H3

> <INCHI_KEY>
FQGXOUZHUXOCIV-UHFFFAOYSA-N

> <FORMULA>
C19H19NO5

> <MOLECULAR_WEIGHT>
341.3579

> <EXACT_MASS>
341.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05774949694496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(20),2,4(8),9,16,18-hexaen-15-ol

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.7072588796666675

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.994315128455746

> <JCHEM_PKA_STRONGEST_BASIC>
8.77904258853609

> <JCHEM_POLAR_SURFACE_AREA>
69.18

> <JCHEM_REFRACTIVITY>
90.63239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(20),2,4(8),9,16,18-hexaen-15-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033366
     RDKit          3D
4-Hydroxynornantenine
 44 48  0  0  0  0  0  0  0  0999 V2000
   -4.0013   -2.8914    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -2.6424    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.3941    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.2335    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.0059    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.0147    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.1787    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -1.3786    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -2.5891    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -3.4029   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.0911   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.2096    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -1.0853    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.1563   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.2772   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.1578   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.4034   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    2.3450    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    3.1214   -0.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    3.4437   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    2.2161    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    2.3609    1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.0645   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.4200    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -2.0501    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -3.7969   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -2.1017    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -3.2294    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.2431    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.2111   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.7292   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -3.7026   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.1732    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    2.2271   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    2.6506   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    3.2255    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.8545    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    2.5373   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    4.1547   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    3.9716    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.1087   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    2.0122    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.8520   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -1.5740    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 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
 14 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 16 11  1  0
 21  5  1  0
 18  6  1  0
 25 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.038   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.133   1.834   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.133   4.326   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    9   12                                                       
CONECT    4    9   14                                                       
CONECT    5   10   15                                                       
CONECT    6   11   16                                                       
CONECT    7   13   20                                                       
CONECT    8   24   25                                                       
CONECT    9    3    4   10                                                  
CONECT   10    5    9   18                                                  
CONECT   11    6   13   17                                                  
CONECT   12    3   17   20                                                  
CONECT   13    7   11   21                                                  
CONECT   14    4   15   24                                                  
CONECT   15    5   14   25                                                  
CONECT   16    6   19   22                                                  
CONECT   17   11   12   18                                                  
CONECT   18   10   17   19                                                  
CONECT   19   16   18   23                                                  
CONECT   20    7   12                                                       
CONECT   21   13                                                            
CONECT   22    1   16                                                       
CONECT   23    2   19                                                       
CONECT   24    8   14                                                       
CONECT   25    8   15                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0033366
HETATM    1  C1  UNL     1      -4.001  -2.891   0.548  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.636  -2.642   0.448  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.051  -1.394   0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.773  -0.233   0.309  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.117   1.006   0.193  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.749   1.015   0.112  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.009  -0.179   0.140  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.649  -1.379   0.247  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.051  -2.589   0.270  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.061  -3.403  -0.927  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.451  -0.091  -0.009  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.231  -1.210   0.145  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.629  -1.085   0.111  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.178   0.156  -0.074  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.395   1.277  -0.227  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.027   1.158  -0.196  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.269   2.403  -0.408  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.120   2.345   0.043  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.976   3.121  -0.872  1.00  0.00           N  
HETATM   20  C17 UNL     1      -2.174   3.444  -0.145  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.957   2.216   0.162  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.622   2.361   1.398  1.00  0.00           O  
HETATM   23  O4  UNL     1       5.560  -0.065  -0.058  1.00  0.00           O  
HETATM   24  C19 UNL     1       5.852  -1.420   0.093  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.598  -2.050   0.238  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.215  -3.797  -0.092  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.657  -2.102   0.179  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.296  -3.229   1.585  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.840  -0.243   0.375  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.754  -4.211  -0.702  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.522  -2.729  -1.678  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.928  -3.703  -1.295  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.849  -2.173   0.341  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.882   2.227  -0.369  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.330   2.651  -1.487  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.827   3.225   0.125  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.231   2.855   1.040  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.245   2.537  -1.691  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.806   4.155  -0.724  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.844   3.972   0.781  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.771   2.109  -0.606  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.548   2.012   1.348  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.426  -1.852  -0.735  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.423  -1.574   1.030  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   21
CONECT    6    7   18
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   30   31   32
CONECT   11   12   12   16
CONECT   12   13   33
CONECT   13   14   14   25
CONECT   14   15   23
CONECT   15   16   16   34
CONECT   16   17
CONECT   17   18   35   36
CONECT   18   19   37
CONECT   19   20   38
CONECT   20   21   39   40
CONECT   21   22   41
CONECT   22   42
CONECT   23   24
CONECT   24   25   43   44
END

HMDB0033366
     RDKit          3D
4-Hydroxynornantenine
 44 48  0  0  0  0  0  0  0  0999 V2000
   -4.0013   -2.8914    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -2.6424    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.3941    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.2335    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.0059    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.0147    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.1787    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -1.3786    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -2.5891    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -3.4029   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.0911   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.2096    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -1.0853    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.1563   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.2772   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.1578   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.4034   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    2.3450    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    3.1214   -0.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    3.4437   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    2.2161    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    2.3609    1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.0645   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.4200    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -2.0501    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -3.7969   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -2.1017    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -3.2294    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.2431    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.2111   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.7292   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -3.7026   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.1732    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    2.2271   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    2.6506   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    3.2255    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.8545    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    2.5373   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    4.1547   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    3.9716    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.1087   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    2.0122    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.8520   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -1.5740    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 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
 14 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 16 11  1  0
 21  5  1  0
 18  6  1  0
 25 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₉NO₅

Average Molecular Weight

341.3579

Monoisotopic Molecular Weight

341.126322723

IUPAC Name

18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(20),2,4(8),9,16,18-hexaen-15-ol

Traditional Name

18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(20),2,4(8),9,16,18-hexaen-15-ol

CAS Registry Number

69128-21-8

SMILES

COC1=C(OC)C2=C3C(CC4=CC5=C(OCO5)C=C24)NCC(O)C3=C1

InChI Identifier

InChI=1S/C19H19NO5/c1-22-16-6-11-13(21)7-20-12-3-9-4-14-15(25-8-24-14)5-10(9)18(17(11)12)19(16)23-2/h4-6,12-13,20-21H,3,7-8H2,1-2H3

InChI Key

FQGXOUZHUXOCIV-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.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033366)
Cytoplasm (HMDB: HMDB0033366)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033366)

Source

Exogenous

Food

Food (HMDB: HMDB0033366)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033366)

Not Available

Nutrient (HMDB: HMDB0033366)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 - 181 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.71	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.63 m³·mol⁻¹	ChemAxon
Polarizability	36.06 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	178.75	31661259
DarkChem	[M-H]-	178.967	31661259
DeepCCS	[M-2H]-	221.876	30932474
DeepCCS	[M+Na]+	197.103	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	183.2	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	185.1	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxynornantenine	COC1=C(OC)C2=C3C(CC4=CC5=C(OCO5)C=C24)NCC(O)C3=C1	4267.8	Standard polar	33892256
4-Hydroxynornantenine	COC1=C(OC)C2=C3C(CC4=CC5=C(OCO5)C=C24)NCC(O)C3=C1	2850.5	Standard non polar	33892256
4-Hydroxynornantenine	COC1=C(OC)C2=C3C(CC4=CC5=C(OCO5)C=C24)NCC(O)C3=C1	3162.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxynornantenine,1TMS,isomer #1	COC1=CC2=C3C(=C1OC)C1=CC4=C(C=C1CC3NCC2O[Si](C)(C)C)OCO4	3084.7	Semi standard non polar	33892256
4-Hydroxynornantenine,1TMS,isomer #2	COC1=CC2=C3C(=C1OC)C1=CC4=C(C=C1CC3N([Si](C)(C)C)CC2O)OCO4	3016.4	Semi standard non polar	33892256
4-Hydroxynornantenine,2TMS,isomer #1	COC1=CC2=C3C(=C1OC)C1=CC4=C(C=C1CC3N([Si](C)(C)C)CC2O[Si](C)(C)C)OCO4	2987.9	Semi standard non polar	33892256
4-Hydroxynornantenine,2TMS,isomer #1	COC1=CC2=C3C(=C1OC)C1=CC4=C(C=C1CC3N([Si](C)(C)C)CC2O[Si](C)(C)C)OCO4	3033.7	Standard non polar	33892256
4-Hydroxynornantenine,1TBDMS,isomer #1	COC1=CC2=C3C(=C1OC)C1=CC4=C(C=C1CC3NCC2O[Si](C)(C)C(C)(C)C)OCO4	3324.5	Semi standard non polar	33892256
4-Hydroxynornantenine,1TBDMS,isomer #2	COC1=CC2=C3C(=C1OC)C1=CC4=C(C=C1CC3N([Si](C)(C)C(C)(C)C)CC2O)OCO4	3230.3	Semi standard non polar	33892256
4-Hydroxynornantenine,2TBDMS,isomer #1	COC1=CC2=C3C(=C1OC)C1=CC4=C(C=C1CC3N([Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)OCO4	3390.5	Semi standard non polar	33892256
4-Hydroxynornantenine,2TBDMS,isomer #1	COC1=CC2=C3C(=C1OC)C1=CC4=C(C=C1CC3N([Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)OCO4	3487.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxynornantenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03mi-0059000000-5da5379d1fe8e3ccfc9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxynornantenine GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-3009000000-55500e186c2b1327db3a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxynornantenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 10V, Positive-QTOF	splash10-00dl-0019000000-18c7e365f38091f9e793	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 20V, Positive-QTOF	splash10-00di-0039000000-4b6b7b0c3e0e0449fb11	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 40V, Positive-QTOF	splash10-0007-0091000000-9aae2a7ec17ae75373d9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 10V, Negative-QTOF	splash10-0006-0009000000-fb24524695630305f1c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 20V, Negative-QTOF	splash10-006x-0029000000-cb637e21cd13a59dbee2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 40V, Negative-QTOF	splash10-0fdo-1092000000-2222ff2403425ceafdd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 10V, Positive-QTOF	splash10-006x-0009000000-fbc75d67e82a4c71d0f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 20V, Positive-QTOF	splash10-0006-0009000000-8f8427d0190608218297	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 40V, Positive-QTOF	splash10-001l-0095000000-24b834597a918f8aff35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 10V, Negative-QTOF	splash10-0006-0009000000-c7b8a3a78dd0134a523e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 20V, Negative-QTOF	splash10-0006-0009000000-029188b8a861b2e5dc1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxynornantenine 40V, Negative-QTOF	splash10-000i-0029000000-66f09f919d183b609aec	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011394

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85447763

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Hydroxynornantenine (HMDB0033366)

MOL for HMDB0033366 (4-Hydroxynornantenine)

3D MOL for HMDB0033366 (4-Hydroxynornantenine)

3D SDF for HMDB0033366 (4-Hydroxynornantenine)

3D-SDF for HMDB0033366 (4-Hydroxynornantenine)

PDB for HMDB0033366 (4-Hydroxynornantenine)

3D PDB for HMDB0033366 (4-Hydroxynornantenine)

SMILES for HMDB0033366 (4-Hydroxynornantenine)

INCHI for HMDB0033366 (4-Hydroxynornantenine)

Structure for HMDB0033366 (4-Hydroxynornantenine)

3D Structure for HMDB0033366 (4-Hydroxynornantenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra