MiMeDB: Showing metabocard for 14-hydroxypaspalinine (MMDBc0002915)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:06:52 UTC

Update Date

2022-08-31 06:19:57 UTC

Metabolite ID

MMDBc0002915

Metabolite Identification

Common Name

14-hydroxypaspalinine

Description

14|A-Hydroxy Paspalinine belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 14|A-Hydroxy Paspalinine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123062D          

 36 42  0  0  1  0            999 V2000
    0.0882    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.6554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7768    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.9710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4475    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    1.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7386    1.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3093    1.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3449    2.1663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7731    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    2.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    3.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    1.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24  3  1  6  0  0  0
 24  9  1  0  0  0  0
 25  4  1  1  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 10  1  0  0  0  0
 26 19  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  1  0  0  0  0
 29 18  2  0  0  0  0
 20 30  1  1  0  0  0
 27 31  1  1  0  0  0
 32 22  1  0  0  0  0
 26 32  1  1  0  0  0
 33 23  1  0  0  0  0
 33 26  1  0  0  0  0
 14 34  1  6  0  0  0
 20 35  1  6  0  0  0
 22 36  1  1  0  0  0
M  END


  Mrv1652305142123062D          

 36 42  0  0  1  0            999 V2000
    0.0882    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.6554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7768    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.9710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4475    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    1.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7386    1.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3093    1.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3449    2.1663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7731    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    2.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    3.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    1.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24  3  1  6  0  0  0
 24  9  1  0  0  0  0
 25  4  1  1  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 10  1  0  0  0  0
 26 19  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  1  0  0  0  0
 29 18  2  0  0  0  0
 20 30  1  1  0  0  0
 27 31  1  1  0  0  0
 32 22  1  0  0  0  0
 26 32  1  1  0  0  0
 33 23  1  0  0  0  0
 33 26  1  0  0  0  0
 14 34  1  6  0  0  0
 20 35  1  6  0  0  0
 22 36  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002915

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@@]34O[C@@]([H])(C(=O)C=C3[C@]1(O)[C@@]([H])(O)C2)C(C)(C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO5/c1-23(2)22-18(29)13-19-26(32-22,33-23)10-9-24(3)25(4)14(12-20(30)27(19,24)31)11-16-15-7-5-6-8-17(15)28-21(16)25/h5-8,13-14,20,22,28,30-31H,9-12H2,1-4H3/t14-,20+,22+,24-,25-,26+,27+/m1/s1

> <INCHI_KEY>
JNHPMJVSUJKCKH-KCCNSQSLSA-N

> <FORMULA>
C27H31NO5

> <MOLECULAR_WEIGHT>
449.547

> <EXACT_MASS>
449.220223102

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.651594066144625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,5S,16R,18S,19S,23R)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.2914977183333325

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.712816525728542

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.726765130518874

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2808638613441703

> <JCHEM_POLAR_SURFACE_AREA>
91.78000000000002

> <JCHEM_REFRACTIVITY>
122.64559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,16R,18S,19S,23R)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       0.165   1.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.360  -0.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.511   1.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.146   1.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.252   2.306   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.912   0.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.121   3.351   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.441   0.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.048   1.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.563   1.015   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.719   5.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.055   6.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.690   4.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.185   4.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.650   2.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.327   3.682   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.310   1.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.148   4.398   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.753   3.584   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.584   5.546   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.169   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.711   2.838   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.694   1.223   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.375   2.998   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.845   3.455   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.311   1.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.244   4.044   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.776   1.252   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       1.066   5.493   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.453   6.591   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.114   5.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.049   2.483   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.241   0.704   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       7.715   4.500   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.924   7.048   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.187   3.056   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   17                                                       
CONECT    9   10   24                                                       
CONECT   10    9   26                                                       
CONECT   11   14   16                                                       
CONECT   12   14   20                                                       
CONECT   13   18   19                                                       
CONECT   14   11   12   25   34                                             
CONECT   15    7   16   17                                                  
CONECT   16   11   15   21                                                  
CONECT   17    8   15   28                                                  
CONECT   18   13   22   29                                                  
CONECT   19   13   26   27                                                  
CONECT   20   12   27   30   35                                             
CONECT   21   16   25   28                                                  
CONECT   22   18   23   32   36                                             
CONECT   23    1    2   22   33                                             
CONECT   24    3    9   25   27                                             
CONECT   25    4   14   21   24                                             
CONECT   26   10   19   32   33                                             
CONECT   27   19   20   24   31                                             
CONECT   28   17   21                                                       
CONECT   29   18                                                            
CONECT   30   20                                                            
CONECT   31   27                                                            
CONECT   32   22   26                                                       
CONECT   33   23   26                                                       
CONECT   34   14                                                            
CONECT   35   20                                                            
CONECT   36   22                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₁NO₅

Average Mass

449.547

Monoisotopic Mass

449.220223102

IUPAC Name

(1S,4R,5S,16R,18S,19S,23R)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

Traditional Name

(1S,4R,5S,16R,18S,19S,23R)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@@]34O[C@@]([H])(C(=O)C=C3[C@]1(O)[C@@]([H])(O)C2)C(C)(C)O4

InChI Identifier

InChI=1S/C27H31NO5/c1-23(2)22-18(29)13-19-26(32-22,33-23)10-9-24(3)25(4)14(12-20(30)27(19,24)31)11-16-15-7-5-6-8-17(15)28-21(16)25/h5-8,13-14,20,22,28,30-31H,9-12H2,1-4H3/t14-,20+,22+,24-,25-,26+,27+/m1/s1

InChI Key

JNHPMJVSUJKCKH-KCCNSQSLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
3-alkylindole
Indole
Indole or derivatives
Dihydropyranone
Ketal
Pyran
Benzenoid
Meta-dioxolane
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Pyrrole
Secondary alcohol
Ketone
1,2-diol
Azacycle
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0079 g/L	ALOGPS
logP	3.29	ALOGPS
logP	3.29	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.78 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	122.65 m³·mol⁻¹	ChemAxon
Polarizability	49.65 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8247949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10072409

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 14-hydroxypaspalinine (MMDBc0002915)

MOL for #<Metabolite:0x00007fdb58d10700>

3D MOL for #<Metabolite:0x00007fdb58d10700>

3D SDF for #<Metabolite:0x00007fdb58d10700>

3D-SDF for #<Metabolite:0x00007fdb58d10700>

PDB for #<Metabolite:0x00007fdb58d10700>

3D PDB for #<Metabolite:0x00007fdb58d10700>

SMILES for #<Metabolite:0x00007fdb58d10700>

INCHI for #<Metabolite:0x00007fdb58d10700>

Structure for #<Metabolite:0x00007fdb58d10700>

3D Structure for #<Metabolite:0x00007fdb58d10700>