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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:54:39 UTC

Update Date

2022-03-07 02:55:50 UTC

HMDB ID

HMDB0038586

Secondary Accession Numbers

HMDB38586

Metabolite Identification

Common Name

O-Methylsomniferine

Description

O-Methylsomniferine belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review very few articles have been published on O-Methylsomniferine.

Structure

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


  Mrv0541 01291301212D          

 46 55  0  0  0  0            999 V2000
   -1.4204   -7.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -8.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -9.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -8.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204  -10.3846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7059  -10.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086  -10.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0086   -9.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1348  -11.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204  -12.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059  -11.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7230  -10.7971    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8493   -7.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6682   -4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  1  0  0  0
 31 45  1  1  0  0  0
 22 36  1  1  0  0  0
 40 46  1  0  0  0  0
M  END

HMDB0038586
     RDKit          3D
O-Methylsomniferine
 84 93  0  0  0  0  0  0  0  0999 V2000
   -5.6837    1.8950   -3.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.5184   -3.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    1.4102   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 01291301212D          

 46 55  0  0  0  0            999 V2000
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    0.7230  -10.7971    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8493   -7.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -8.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493  -12.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493  -12.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -9.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375  -10.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7230  -11.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -5.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -5.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -6.9668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1897   -7.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9042   -6.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9042   -6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -7.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7608   -8.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -8.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -8.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -6.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -7.3792    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0463   -4.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -8.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -6.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -6.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -8.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -7.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11 15  1  6  0  0  0
  9 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 23  1  0  0  0  0
 21 22  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 37 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 38  1  0  0  0  0
 34 38  1  6  0  0  0
 32 39  1  1  0  0  0
 25 40  1  0  0  0  0
 35 41  2  0  0  0  0
 30 42  1  1  0  0  0
 39 43  1  1  0  0  0
 39 44  1  0  0  0  0
 42 43  1  1  0  0  0
 31 45  1  1  0  0  0
 22 36  1  1  0  0  0
 40 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038586

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@H](N3C)C2=C[C@@]3(O)[C@H]4CC6=CC=C(OC)C7=C6[C@@]3(CCN4C)[C@@H](O7)C2=O)[C@H]1O5

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N2O7/c1-38-13-12-36-29-19-7-10-25(43-4)32(29)46-34(36)30(40)20(16-37(36,41)27(38)15-19)23-17-35-21-8-11-26(44-5)33(35)45-31-24(42-3)9-6-18(28(31)35)14-22(21)39(23)2/h6-11,16,22-23,27,33-34,41H,12-15,17H2,1-5H3/t22-,23+,27-,33+,34+,35+,36+,37-/m1/s1

> <INCHI_KEY>
ZBLRQFTWSKSLFD-LKNBYEBDSA-N

> <FORMULA>
C37H38N2O7

> <MOLECULAR_WEIGHT>
622.7068

> <EXACT_MASS>
622.26790158

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
66.3050384733191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.413929442666666

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.68080116332269

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.132652426369333

> <JCHEM_PKA_STRONGEST_BASIC>
8.059788551059325

> <JCHEM_POLAR_SURFACE_AREA>
89.93000000000002

> <JCHEM_REFRACTIVITY>
173.18149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038586
     RDKit          3D
O-Methylsomniferine
 84 93  0  0  0  0  0  0  0  0999 V2000
   -5.6837    1.8950   -3.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.5184   -3.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    1.4102   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    2.5179   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    2.5129   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    1.4366    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    1.3811    1.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6641    0.2898    2.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -0.5697    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.3306    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -2.0391    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328   -2.0053    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307   -2.6990   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3228   -3.4686   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -1.2294   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -0.5916    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.1385   -0.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2119   -0.4741   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.3084    0.9217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9057   -0.7715    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.2588   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -1.7005   -0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9301   -3.0416    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -1.6113   -1.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6708   -0.2481   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.7961   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    2.1623   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    3.1134   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.6912    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.6320    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    5.0255    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.3557    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.4806    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -0.9156    0.6998 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0955   -1.4916    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -1.7982   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -2.3486   -1.5343 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -3.7624   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.6753    2.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7414    0.6052    2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.6528    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.5252    3.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    1.0311    1.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    2.0000    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.1351   -1.8258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0601   -0.9165   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764    1.1997   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    2.9103   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    1.8853   -4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    3.4130   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    3.4366    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    2.3569    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -0.2247    3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    0.8895    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -1.3773    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543   -2.6477    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830   -2.8850    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948   -3.8088   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8378   -4.3221    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.0519   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -1.5767   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -0.9612    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.3533   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -3.3824    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.1974   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.0229   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -0.2249   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    2.4504   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    4.1696   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3191    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    5.5888    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    5.3028    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -2.3419    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -0.7118    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -0.8836   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -2.5414   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -4.2084   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -4.2129   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -4.0413   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.4138    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.0139    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    1.8151    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    1.9770   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -0.1354   -2.5505 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  1  0
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 41 42  2  0
 19 43  1  0
 43 44  1  0
 17 45  1  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 41 20  1  0
 43  7  1  0
 16  9  1  0
 34 22  1  0
 46 15  1  0
 37 24  1  0
 33 26  1  0
 40 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  1
  8 53  1  0
  8 54  1  0
 10 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 18 60  1  0
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 21 63  1  0
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 25 66  1  0
 25 67  1  0
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 31 70  1  0
 31 71  1  0
 31 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  1
 44 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  6
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0      -2.651 -14.765   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.985 -15.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.985 -17.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.651 -17.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.318 -17.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.318 -15.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.651 -19.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.318 -20.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.016 -19.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.016 -17.845   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.985 -20.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.985 -21.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.651 -22.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.318 -21.695   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.099 -18.505   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.350 -20.155   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -5.319 -14.765   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.652 -15.535   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.319 -22.465   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.319 -24.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.318 -18.615   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.683 -19.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.350 -21.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.754  -8.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.420  -9.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.420 -10.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.754 -11.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.087 -10.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.087  -9.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.754 -13.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.087 -13.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.421 -13.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.421 -11.465   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.420 -13.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.420 -15.315   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.754 -16.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.087 -15.315   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.307 -12.125   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       6.755 -13.775   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       0.086  -8.385   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.086 -16.085   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.087 -12.235   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.088 -13.005   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.755 -15.315   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.176 -14.864   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.247  -9.155   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    7                                                  
CONECT    5    6   10    4                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   11   21                                             
CONECT    8    9   14    7                                                  
CONECT    9    8   10   16                                                  
CONECT   10    5    9                                                       
CONECT   11    7   12   15                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13                                                       
CONECT   15    3   11                                                       
CONECT   16    9   22   23                                                  
CONECT   17    2   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21    7   22                                                       
CONECT   22   16   21   36                                                  
CONECT   23   16                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   28   30                                                  
CONECT   28   29   33   27                                                  
CONECT   29   28   24                                                       
CONECT   30   27   31   34   42                                             
CONECT   31   32   37   30   45                                             
CONECT   32   31   33   39                                                  
CONECT   33   28   32                                                       
CONECT   34   30   35   38                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   22                                                  
CONECT   37   31   36                                                       
CONECT   38   26   34                                                       
CONECT   39   32   43   44                                                  
CONECT   40   25   46                                                       
CONECT   41   35                                                            
CONECT   42   30   43                                                       
CONECT   43   39   42                                                       
CONECT   44   39                                                            
CONECT   45   31                                                            
CONECT   46   40                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  110    0
END

COMPND    HMDB0038586
HETATM    1  C1  UNL     1      -5.684   1.895  -3.617  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.331   1.518  -3.494  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.715   1.410  -2.224  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.725   2.518  -1.482  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.127   2.513  -0.166  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.583   1.437   0.294  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.968   1.381   1.646  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.664   0.290   2.450  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.577  -0.570   1.661  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.559  -1.331   2.297  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.473  -2.039   1.498  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.433  -2.005   0.112  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.331  -2.699  -0.671  1.00  0.00           O  
HETATM   14  C12 UNL     1      -7.323  -3.469  -0.035  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.433  -1.229  -0.500  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.600  -0.592   0.321  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.554   0.138  -0.433  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.212  -0.474  -0.395  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.537  -0.308   0.922  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.906  -0.771   0.858  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.452  -1.259  -0.210  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.872  -1.700  -0.225  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.930  -3.042   0.160  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.508  -1.611  -1.591  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.671  -0.248  -2.150  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.726   0.796  -1.132  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.747   2.162  -1.431  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.771   3.113  -0.409  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.772   2.691   0.914  1.00  0.00           C  
HETATM   30  O4  UNL     1       3.795   3.632   1.906  1.00  0.00           O  
HETATM   31  C27 UNL     1       3.818   5.026   1.659  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.752   1.356   1.243  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.731   0.481   0.181  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.732  -0.916   0.700  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.096  -1.492   0.746  1.00  0.00           C  
HETATM   36  C32 UNL     1       5.678  -1.798  -0.577  1.00  0.00           C  
HETATM   37  N1  UNL     1       4.761  -2.349  -1.534  1.00  0.00           N  
HETATM   38  C33 UNL     1       4.596  -3.762  -1.466  1.00  0.00           C  
HETATM   39  C34 UNL     1       3.160  -0.675   2.079  1.00  0.00           C  
HETATM   40  O5  UNL     1       3.741   0.605   2.440  1.00  0.00           O  
HETATM   41  C35 UNL     1       1.699  -0.653   2.084  1.00  0.00           C  
HETATM   42  O6  UNL     1       1.116  -0.525   3.198  1.00  0.00           O  
HETATM   43  N2  UNL     1      -0.562   1.031   1.437  1.00  0.00           N  
HETATM   44  C36 UNL     1      -0.030   2.000   0.500  1.00  0.00           C  
HETATM   45  C37 UNL     1      -3.124   0.135  -1.826  1.00  0.00           C  
HETATM   46  O7  UNL     1      -4.060  -0.916  -1.809  1.00  0.00           O  
HETATM   47  H1  UNL     1      -6.376   1.200  -3.103  1.00  0.00           H  
HETATM   48  H2  UNL     1      -5.782   2.910  -3.175  1.00  0.00           H  
HETATM   49  H3  UNL     1      -5.931   1.885  -4.689  1.00  0.00           H  
HETATM   50  H4  UNL     1      -4.184   3.413  -1.880  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.153   3.437   0.411  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.973   2.357   2.147  1.00  0.00           H  
HETATM   53  H7  UNL     1      -2.028  -0.225   3.168  1.00  0.00           H  
HETATM   54  H8  UNL     1      -3.380   0.890   3.120  1.00  0.00           H  
HETATM   55  H9  UNL     1      -4.619  -1.377   3.372  1.00  0.00           H  
HETATM   56  H10 UNL     1      -6.254  -2.648   1.980  1.00  0.00           H  
HETATM   57  H11 UNL     1      -7.883  -2.885   0.738  1.00  0.00           H  
HETATM   58  H12 UNL     1      -8.095  -3.809  -0.764  1.00  0.00           H  
HETATM   59  H13 UNL     1      -6.838  -4.322   0.472  1.00  0.00           H  
HETATM   60  H14 UNL     1      -0.589   0.052  -1.177  1.00  0.00           H  
HETATM   61  H15 UNL     1      -1.223  -1.577  -0.618  1.00  0.00           H  
HETATM   62  H16 UNL     1      -1.090  -0.961   1.641  1.00  0.00           H  
HETATM   63  H17 UNL     1       0.871  -1.353  -1.119  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.047  -3.382   0.449  1.00  0.00           H  
HETATM   65  H19 UNL     1       2.853  -2.197  -2.279  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.795  -0.023  -2.820  1.00  0.00           H  
HETATM   67  H21 UNL     1       4.598  -0.225  -2.764  1.00  0.00           H  
HETATM   68  H22 UNL     1       3.745   2.450  -2.476  1.00  0.00           H  
HETATM   69  H23 UNL     1       3.788   4.170  -0.642  1.00  0.00           H  
HETATM   70  H24 UNL     1       2.827   5.319   1.214  1.00  0.00           H  
HETATM   71  H25 UNL     1       4.043   5.589   2.571  1.00  0.00           H  
HETATM   72  H26 UNL     1       4.585   5.303   0.906  1.00  0.00           H  
HETATM   73  H27 UNL     1       5.116  -2.342   1.462  1.00  0.00           H  
HETATM   74  H28 UNL     1       5.761  -0.712   1.224  1.00  0.00           H  
HETATM   75  H29 UNL     1       6.197  -0.884  -0.989  1.00  0.00           H  
HETATM   76  H30 UNL     1       6.500  -2.541  -0.442  1.00  0.00           H  
HETATM   77  H31 UNL     1       4.846  -4.208  -0.492  1.00  0.00           H  
HETATM   78  H32 UNL     1       5.323  -4.213  -2.205  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.595  -4.041  -1.848  1.00  0.00           H  
HETATM   80  H34 UNL     1       3.586  -1.414   2.765  1.00  0.00           H  
HETATM   81  H35 UNL     1      -0.175   3.014   0.947  1.00  0.00           H  
HETATM   82  H36 UNL     1       1.011   1.815   0.224  1.00  0.00           H  
HETATM   83  H37 UNL     1      -0.663   1.977  -0.405  1.00  0.00           H  
HETATM   84  H38 UNL     1      -2.279  -0.135  -2.551  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6    6   51
CONECT    6    7   17
CONECT    7    8   43   52
CONECT    8    9   53   54
CONECT    9   10   10   16
CONECT   10   11   55
CONECT   11   12   12   56
CONECT   12   13   15
CONECT   13   14
CONECT   14   57   58   59
CONECT   15   16   16   46
CONECT   16   17
CONECT   17   18   45
CONECT   18   19   60   61
CONECT   19   20   43   62
CONECT   20   21   21   41
CONECT   21   22   63
CONECT   22   23   24   34
CONECT   23   64
CONECT   24   25   37   65
CONECT   25   26   66   67
CONECT   26   27   27   33
CONECT   27   28   68
CONECT   28   29   29   69
CONECT   29   30   32
CONECT   30   31
CONECT   31   70   71   72
CONECT   32   33   33   40
CONECT   33   34
CONECT   34   35   39
CONECT   35   36   73   74
CONECT   36   37   75   76
CONECT   37   38
CONECT   38   77   78   79
CONECT   39   40   41   80
CONECT   41   42   42
CONECT   43   44
CONECT   44   81   82   83
CONECT   45   46   84
END

HMDB0038586
     RDKit          3D
O-Methylsomniferine
 84 93  0  0  0  0  0  0  0  0999 V2000
   -5.6837    1.8950   -3.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.5184   -3.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    1.4102   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    2.5179   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    2.5129   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    1.4366    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    1.3811    1.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6641    0.2898    2.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -0.5697    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.3306    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -2.0391    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328   -2.0053    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307   -2.6990   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3228   -3.4686   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -1.2294   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -0.5916    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.1385   -0.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2119   -0.4741   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.3084    0.9217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9057   -0.7715    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.2588   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -1.7005   -0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9301   -3.0416    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -1.6113   -1.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6708   -0.2481   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.7961   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    2.1623   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    3.1134   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.6912    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.6320    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    5.0255    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.3557    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.4806    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -0.9156    0.6998 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0955   -1.4916    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -1.7982   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -2.3486   -1.5343 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -3.7624   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.6753    2.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7414    0.6052    2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.6528    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.5252    3.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    1.0311    1.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    2.0000    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.1351   -1.8258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0601   -0.9165   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764    1.1997   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    2.9103   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    1.8853   -4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    3.4130   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    3.4366    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    2.3569    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -0.2247    3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    0.8895    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -1.3773    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543   -2.6477    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830   -2.8850    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948   -3.8088   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8378   -4.3221    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.0519   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -1.5767   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -0.9612    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.3533   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -3.3824    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.1974   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.0229   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -0.2249   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    2.4504   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    4.1696   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3191    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    5.5888    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    5.3028    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -2.3419    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -0.7118    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -0.8836   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -2.5414   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -4.2084   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -4.2129   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -4.0413   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.4138    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.0139    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    1.8151    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    1.9770   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -0.1354   -2.5505 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
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 28 29  2  0
 29 30  1  0
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 32 33  2  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 19 43  1  0
 43 44  1  0
 17 45  1  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 41 20  1  0
 43  7  1  0
 16  9  1  0
 34 22  1  0
 46 15  1  0
 37 24  1  0
 33 26  1  0
 40 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  1
  8 53  1  0
  8 54  1  0
 10 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  1
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 24 65  1  6
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 25 67  1  0
 27 68  1  0
 28 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  1
 44 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈N₂O₇

Average Molecular Weight

622.7068

Monoisotopic Molecular Weight

622.26790158

IUPAC Name

(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one

Traditional Name

CAS Registry Number

117611-62-8

SMILES

COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@H](N3C)C2=C[C@@]3(O)[C@H]4CC6=CC=C(OC)C7=C6[C@@]3(CCN4C)[C@@H](O7)C2=O)[C@H]1O5

InChI Identifier

InChI=1S/C37H38N2O7/c1-38-13-12-36-29-19-7-10-25(43-4)32(29)46-34(36)30(40)20(16-37(36,41)27(38)15-19)23-17-35-21-8-11-26(44-5)33(35)45-31-24(42-3)9-6-18(28(31)35)14-22(21)39(23)2/h6-11,16,22-23,27,33-34,41H,12-15,17H2,1-5H3/t22-,23+,27-,33+,34+,35+,36+,37-/m1/s1

InChI Key

ZBLRQFTWSKSLFD-LKNBYEBDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Isoquinolone
Tetralin
Coumaran
Anisole
Alkyl aryl ether
Cyclohexenone
Aralkylamine
Piperidine
Benzenoid
Tertiary alcohol
Ketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038586)
Cell membrane (HMDB: HMDB0038586)

Source

Exogenous

Exogenous (HMDB: HMDB0038586)

Food

Food (HMDB: HMDB0038586)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038586)

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
Water Solubility	0.039 g/L	ALOGPS
logP	2.84	ALOGPS
logP	2.41	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	8.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.93 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	173.18 m³·mol⁻¹	ChemAxon
Polarizability	66.31 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	229.023	30932474
DeepCCS	[M-H]-	227.199	30932474
DeepCCS	[M-2H]-	260.963	30932474
DeepCCS	[M+Na]+	234.738	30932474
AllCCS	[M+H]+	242.8	32859911
AllCCS	[M+H-H2O]+	241.7	32859911
AllCCS	[M+NH4]+	243.8	32859911
AllCCS	[M+Na]+	244.0	32859911
AllCCS	[M-H]-	237.3	32859911
AllCCS	[M+Na-2H]-	240.0	32859911
AllCCS	[M+HCOO]-	243.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Methylsomniferine,1TMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C)[C@H]6CC7=CC=C(OC)C8=C7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5	4900.6	Semi standard non polar	33892256
O-Methylsomniferine,1TMS,isomer #2	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6CC7=CC=C(OC)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C)O8)N3C)[C@H]1O5	4776.7	Semi standard non polar	33892256
O-Methylsomniferine,2TMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C)[C@H]6CC7=CC=C(OC)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C)O8)N3C)[C@H]1O5	4735.8	Semi standard non polar	33892256
O-Methylsomniferine,2TMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C)[C@H]6CC7=CC=C(OC)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C)O8)N3C)[C@H]1O5	4042.1	Standard non polar	33892256
O-Methylsomniferine,1TBDMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C(C)(C)C)[C@H]6CC7=CC=C(OC)C8=C7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5	5093.2	Semi standard non polar	33892256
O-Methylsomniferine,1TBDMS,isomer #2	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6CC7=CC=C(OC)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C(C)(C)C)O8)N3C)[C@H]1O5	4981.7	Semi standard non polar	33892256
O-Methylsomniferine,2TBDMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C(C)(C)C)[C@H]6CC7=CC=C(OC)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C(C)(C)C)O8)N3C)[C@H]1O5	5130.8	Semi standard non polar	33892256
O-Methylsomniferine,2TBDMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C(C)(C)C)[C@H]6CC7=CC=C(OC)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C(C)(C)C)O8)N3C)[C@H]1O5	4366.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylsomniferine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdi-2069024000-8e5072338ba9010daee5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylsomniferine GC-MS (1 TMS) - 70eV, Positive	splash10-00vi-8066009000-22baac0c43b34d965001	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylsomniferine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylsomniferine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylsomniferine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Methylsomniferine GC-MS ("O-Methylsomniferine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - O-Methylsomniferine 10V, Positive-QTOF	splash10-00di-0000029000-523722e50f8e4dc1e01f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 20V, Positive-QTOF	splash10-074l-1026059000-8f6d80d32ab2d9022d40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 40V, Positive-QTOF	splash10-03dl-1092011000-02a4f90adc6987a5ce60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 10V, Negative-QTOF	splash10-00di-0000009000-2979c87326ca341e83d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 20V, Negative-QTOF	splash10-05fr-0012029000-30fc1e51b9855fc99085	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 40V, Negative-QTOF	splash10-06tb-0021091000-757bdf5b971a5c1e4947	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 10V, Negative-QTOF	splash10-00di-0000009000-4459cbb8081765dca821	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 20V, Negative-QTOF	splash10-00di-0000019000-ba311f3e64791ade4c1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 40V, Negative-QTOF	splash10-014i-0092087000-bc5db913b24323426c89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 10V, Positive-QTOF	splash10-00di-0000009000-3236b645bcdbe9ce2c17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 20V, Positive-QTOF	splash10-00di-0001019000-7da271afc099926b6d1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Methylsomniferine 40V, Positive-QTOF	splash10-0nt9-0092024000-bdc21654f4fd2469db96	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017976

KNApSAcK ID

Not Available

Chemspider ID

35014611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14106345

PDB ID

Not Available

ChEBI ID

169759

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 O-Methylsomniferine (HMDB0038586)

MOL for HMDB0038586 (O-Methylsomniferine)

3D MOL for HMDB0038586 (O-Methylsomniferine)

3D SDF for HMDB0038586 (O-Methylsomniferine)

3D-SDF for HMDB0038586 (O-Methylsomniferine)

PDB for HMDB0038586 (O-Methylsomniferine)

3D PDB for HMDB0038586 (O-Methylsomniferine)

SMILES for HMDB0038586 (O-Methylsomniferine)

INCHI for HMDB0038586 (O-Methylsomniferine)

Structure for HMDB0038586 (O-Methylsomniferine)

3D Structure for HMDB0038586 (O-Methylsomniferine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra