NP-MRD: Showing NP-Card for Methyl 15-hydroxy-7-oxodehydroabietate (NP0141167)

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Record Information

Version

1.0

Created at

2022-06-29 22:14:22 UTC

Updated at

2022-06-29 22:14:22 UTC

NP-MRD ID

NP0141167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl 15-hydroxy-7-oxodehydroabietate

Description

Methyl 15-hydroxy-7-oxodehydroabietate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. It was first documented in 2022 (PMID: 35868852). Based on a literature review a significant number of articles have been published on Methyl 15-hydroxy-7-oxodehydroabietate (PMID: 35868851) (PMID: 35868850) (PMID: 35868849) (PMID: 35868848).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200142D          

 25 27  0  0  1  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    2.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6 21  1  1  0  0  0
  6 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.6815    0.7118    2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354    0.5464    1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.4038    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    0.4213    2.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    0.2405   -0.0137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4111    1.3547   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.0751   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -2.0931   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -1.7942   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.3254   -0.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8580    0.3714   -2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -0.2524   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -1.0127   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.9463   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -0.1179   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -0.0553    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -1.4659    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    0.8635    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    0.3553   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    0.6516    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.5722    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    1.4364    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    1.9387    2.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    1.6408    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    0.2631    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4882   -0.0341    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    1.7150    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    0.7954    3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    2.3285   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    1.5032   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    1.0775   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -1.4341   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -1.0538   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -2.2697    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -3.0763   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -2.0997   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -2.4435   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    1.4286   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    0.3212   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2337   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.6942   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -1.5551   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019   -2.0819   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -1.9147    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -1.5058    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    1.8950    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    0.9284    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    0.4816    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.0032   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    1.3200    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    2.3927   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    1.9641    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -0.3908    1.0771 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
  5  3  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 20  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 25  5  1  0
 20 21  1  0
 12 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 25 53  1  1
 24 51  1  0
 24 52  1  0
 13 41  1  0
 14 42  1  0
 20 50  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END


  Mrv1652306302200142D          

 25 27  0  0  1  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    2.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6 21  1  1  0  0  0
  6 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)C1=C2C=CC(=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,17,24H,6,9-10,12H2,1-5H3/t17-,20-,21-/m1/s1

> <INCHI_KEY>
VGWVMAMFNRSDED-DUXKGJEZSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.286   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.746  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.746   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.030   2.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.777   3.643   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.471   4.459   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.137   4.366   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.191   5.905   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21   22                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    6                                                            
CONECT   22    6   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 15-hydroxy-7-oxodehydroabietic acid	Generator

Chemical Formula

C₂₁H₂₈O₄

Average Mass

344.4510 Da

Monoisotopic Mass

344.19876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)C1=C2C=CC(=C1)C(C)(C)O

InChI Identifier

InChI=1S/C21H28O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,17,24H,6,9-10,12H2,1-5H3/t17-,20-,21-/m1/s1

InChI Key

VGWVMAMFNRSDED-DUXKGJEZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Aryl ketone
Aryl alkyl ketone
Benzenoid
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Aromatic alcohol
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9675887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11501085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roland D, Powell C, Lloyd A, Trubey R, Tume L, Sefton G, Huang C, Taiyari K, Strange H, Jacob N, Thomas-Jones E, Hood K, Allen D: Paediatric early warning systems: not a simple answer to a complex question. Arch Dis Child. 2022 Jul 22. pii: archdischild-2022-323951. doi: 10.1136/archdischild-2022-323951. [PubMed:35868852 ]
Liu SH, Xiao Z, Mishra SK, Mitchell JC, Smith JC, Quarles LD, Petridis L: Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to alpha-Klotho. J Chem Inf Model. 2022 Aug 8;62(15):3627-3637. doi: 10.1021/acs.jcim.2c00633. Epub 2022 Jul 22. [PubMed:35868851 ]
Manojlovich M, Krein SL: We don't talk about communication: why technology alone cannot save clinically deteriorating patients. BMJ Qual Saf. 2022 Jul 22. pii: bmjqs-2022-014798. doi: 10.1136/bmjqs-2022-014798. [PubMed:35868850 ]
Torr B, Jones C, Choi S, Allen S, Kavanaugh G, Hamill M, Garrett A, MacMahon S, Loong L, Reay A, Yuan L, Valganon Petrizan M, Monson K, Perry N, Fallowfield L, Jenkins V, Gold R, Taylor A, Gabe R, Wiggins J, Lucassen A, Manchanda R, Gandhi A, George A, Hubank M, Kemp Z, Evans DG, Bremner S, Turnbull C: A digital pathway for genetic testing in UK NHS patients with cancer: BRCA-DIRECT randomised study internal pilot. J Med Genet. 2022 Jul 22. pii: jmg-2022-108655. doi: 10.1136/jmg-2022-108655. [PubMed:35868849 ]
Cafferkey J, Serebriakoff P, de Wit K, Horner DE, Reed MJ: Pulmonary embolism diagnosis: clinical assessment at the front door. Emerg Med J. 2022 Jul 22. pii: emermed-2021-212000. doi: 10.1136/emermed-2021-212000. [PubMed:35868848 ]

Showing NP-Card for Methyl 15-hydroxy-7-oxodehydroabietate (NP0141167)

MOL for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

3D MOL for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

3D SDF for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

3D-SDF for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

PDB for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

3D PDB for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

SMILES for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

INCHI for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

Structure for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)

3D Structure for NP0141167 (Methyl 15-hydroxy-7-oxodehydroabietate)