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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 02:33:10 UTC

Update Date

2021-09-26 22:50:23 UTC

HMDB ID

HMDB0242691

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol

Description

4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-ol belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group. 4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-ol is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r,6s)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol 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

HMDB0242691
     RDKit          3D
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]ic...
 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.2983    3.5854    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    2.5659   -0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.5614   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.4037    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.3962    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.2393   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -2.4513   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.2344    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -1.3464    1.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -2.1996    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.6793    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.7204    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.9817    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -0.2020   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    0.8334   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.0628   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2739    1.8811   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8084    1.7350   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201505592D          

 23 27  0  0  0  0            999 V2000
   -0.5612   -3.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -3.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3530   -2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -2.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0242691

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC23CCCN2CCC2=CC4=C(OCO4)C=C2C3C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3

> <INCHI_KEY>
YMNCVRSYJBNGLD-UHFFFAOYSA-N

> <FORMULA>
C18H21NO4

> <MOLECULAR_WEIGHT>
315.369

> <EXACT_MASS>
315.14705816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87233646772808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-ol

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.083048239333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.512830056495165

> <JCHEM_PKA_STRONGEST_BASIC>
9.291069715599924

> <JCHEM_POLAR_SURFACE_AREA>
51.160000000000004

> <JCHEM_REFRACTIVITY>
86.4978

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242691
     RDKit          3D
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]ic...
 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.2983    3.5854    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    2.5659   -0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.5614   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.4037    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.3962    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.2393   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -2.4513   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.2344    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -1.3464    1.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -2.1996    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.6793    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.7204    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.9817    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -0.2020   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    0.8334   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.0628   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.3036    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.6800    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    1.6226   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    1.1655   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.4226   -2.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    0.9797   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662   -0.2265   -1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8084    1.7350   -1.1026 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
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 19  3  1  0
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 18 40  1  0
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 22 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.048  -5.884   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.475  -5.652   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.036  -4.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.246  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.181  -1.730   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.077  -2.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.310  -1.696   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.814  -0.238   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.726  -0.259   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.591   1.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.127   1.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.176   0.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.609   0.568   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.814  -0.391   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.333  -0.136   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.044  -1.502   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.965  -2.601   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.586  -1.914   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.154  -2.478   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.948  -1.520   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.616  -2.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.526  -3.829   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.716  -4.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20    5   22                                                  
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0242691
HETATM    1  C1  UNL     1      -3.298   3.585   0.687  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.279   2.566  -0.321  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.321   1.561  -0.180  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.555   0.404   0.411  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.314  -0.396   0.366  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.400  -1.239  -0.869  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.175  -2.451  -0.343  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.331  -2.234   1.146  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.183  -1.346   1.425  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.045  -2.200   1.256  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.262  -1.679   1.737  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.794  -0.720   0.704  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.107  -0.982   0.398  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.767  -0.202  -0.536  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.087   0.833  -1.149  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.761   1.063  -0.811  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.090   0.304   0.110  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.283   0.680   0.350  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.894   1.623  -0.661  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.837   1.165  -1.963  1.00  0.00           O  
HETATM   21  O3  UNL     1       3.994   1.423  -2.020  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.306   0.980  -1.732  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.066  -0.227  -1.039  1.00  0.00           O  
HETATM   24  H1  UNL     1      -2.336   4.113   0.722  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.107   4.290   0.414  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.550   3.095   1.633  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.527   0.120   0.851  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.066  -0.742  -1.633  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.468  -1.487  -1.359  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.200  -2.474  -0.766  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.615  -3.386  -0.551  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.201  -3.194   1.702  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.238  -1.731   1.443  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.265  -3.118   1.882  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.095  -2.602   0.238  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.974  -2.526   1.764  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.237  -1.217   2.731  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.665  -1.778   0.856  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.274   1.881  -1.313  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.411   1.220   1.343  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.526   2.659  -0.567  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.741   1.882  -2.628  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.882   0.751  -2.627  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.808   1.735  -1.103  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   27
CONECT    5    6    9   18
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   13   17
CONECT   13   14   38
CONECT   14   15   15   23
CONECT   15   16   21
CONECT   16   17   17   39
CONECT   17   18
CONECT   18   19   40
CONECT   19   20   41
CONECT   20   42
CONECT   21   22
CONECT   22   23   43   44
END

HMDB0242691
     RDKit          3D
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]ic...
 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.2983    3.5854    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    2.5659   -0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.5614   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.4037    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.3962    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.2393   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -2.4513   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.2344    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -1.3464    1.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -2.1996    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.6793    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.7204    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.9817    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -0.2020   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    0.8334   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.0628   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.3036    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.6800    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    1.6226   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    1.1655   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.4226   -2.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    0.9797   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662   -0.2265   -1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    4.1127    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    4.2899    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    3.0951    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.1196    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -0.7423   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -1.4871   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.4736   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -3.3858   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -3.1938    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -1.7309    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -3.1182    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -2.6016    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.5259    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.2175    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.7776    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.8811   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    1.2199    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    2.6586   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    1.8819   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    0.7511   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.7350   -1.1026 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 19  3  1  0
  9  5  1  0
 17 12  1  0
 18  5  1  0
 23 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ceflatonin	MeSH
Omacetaxine	MeSH
Omacetaxine mepesuccinate	MeSH
Homoharringtonine	MeSH
Homoharringtonine (3(R))-isomer	MeSH
Synribo	MeSH

Chemical Formula

C₁₈H₂₁NO₄

Average Molecular Weight

315.369

Monoisotopic Molecular Weight

315.14705816

IUPAC Name

4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-ol

Traditional Name

4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-ol

CAS Registry Number

Not Available

SMILES

COC1=CC23CCCN2CCC2=CC4=C(OCO4)C=C2C3C1O

InChI Identifier

InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3

InChI Key

YMNCVRSYJBNGLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cephalotaxus alkaloids

Sub Class

Not Available

Direct Parent

Cephalotaxus alkaloids

Alternative Parents

Substituents

Cephalotaxine
Cephalotaxus alkaloid skeleton
Benzazepine
Benzodioxole
Azepine
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Acetal
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.19	ALOGPS
logP	1.08	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.5 m³·mol⁻¹	ChemAxon
Polarizability	33.87 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
DeepCCS	[M-2H]-	200.796	30932474
DeepCCS	[M+Na]+	176.023	30932474
AllCCS	[M+H]+	174.4	32859911
AllCCS	[M+H-H2O]+	171.3	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.2	32859911
AllCCS	[M-H]-	177.7	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	176.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol,1TMS,isomer #1	COC1=CC23CCCN2CCC2=CC4=C(C=C2C3C1O[Si](C)(C)C)OCO4	2667.5	Semi standard non polar	33892256
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol,1TMS,isomer #1	COC1=CC23CCCN2CCC2=CC4=C(C=C2C3C1O[Si](C)(C)C)OCO4	2442.6	Standard non polar	33892256
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol,1TMS,isomer #1	COC1=CC23CCCN2CCC2=CC4=C(C=C2C3C1O[Si](C)(C)C)OCO4	3384.3	Standard polar	33892256
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol,1TBDMS,isomer #1	COC1=CC23CCCN2CCC2=CC4=C(C=C2C3C1O[Si](C)(C)C(C)(C)C)OCO4	2875.0	Semi standard non polar	33892256
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol,1TBDMS,isomer #1	COC1=CC23CCCN2CCC2=CC4=C(C=C2C3C1O[Si](C)(C)C(C)(C)C)OCO4	2702.2	Standard non polar	33892256
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol,1TBDMS,isomer #1	COC1=CC23CCCN2CCC2=CC4=C(C=C2C3C1O[Si](C)(C)C(C)(C)C)OCO4	3576.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1090000000-59aefacdc23928d99d32	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol 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 - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol 10V, Positive-QTOF	splash10-014i-0009000000-135924c69299cfc5fa80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol 20V, Positive-QTOF	splash10-014i-0029000000-b25a3841205ea5fe17c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol 40V, Positive-QTOF	splash10-000t-0492000000-2cbcf732f9842bf2fba8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol 10V, Negative-QTOF	splash10-03di-0009000000-a9f6ec6e6fe2a282293c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol 20V, Negative-QTOF	splash10-03di-0029000000-6f44898805a94f24bea0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol 40V, Negative-QTOF	splash10-000t-0190000000-77de24a83f7c1b2cf607	2021-10-12	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

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

278679

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 (2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol (HMDB0242691)

MOL for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

3D MOL for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

3D SDF for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

3D-SDF for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

PDB for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

3D PDB for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

SMILES for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

INCHI for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

Structure for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

3D Structure for HMDB0242691 ((2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra