MiMeDB: Showing metabocard for Pyripyropene A (MMDBc0008042)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:01:21 UTC

Update Date

2022-08-31 06:28:01 UTC

Metabolite ID

MMDBc0008042

Metabolite Identification

Common Name

Pyripyropene A

Description

Pyripyropene A belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. Based on a literature review a significant number of articles have been published on Pyripyropene A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103012D          

 47 51  0  0  1  0            999 V2000
    0.1002   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6090    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0477    1.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2081   -0.0650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8284    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4782    1.3382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3685    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3178    1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3390    0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  0  0  0  0
 25 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  1  0  0  0
 29 10  1  0  0  0  0
 29 22  1  0  0  0  0
 29 27  1  0  0  0  0
 30  5  1  1  0  0  0
 30 15  1  6  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31  6  1  1  0  0  0
 31 24  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  2  0  0  0  0
 32 14  1  0  0  0  0
 33 16  2  0  0  0  0
 34 17  2  0  0  0  0
 35 18  2  0  0  0  0
 26 36  1  1  0  0  0
 37 28  2  0  0  0  0
 38 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 23 39  1  1  0  0  0
 40 18  1  0  0  0  0
 24 40  1  1  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
 42 21  1  0  0  0  0
 42 31  1  0  0  0  0
 22 43  1  6  0  0  0
 23 44  1  6  0  0  0
 24 45  1  6  0  0  0
 26 46  1  6  0  0  0
 27 47  1  6  0  0  0
M  END


  Mrv1652305152103012D          

 47 51  0  0  1  0            999 V2000
    0.1002   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6090    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0477    1.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2081   -0.0650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8284    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4782    1.3382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3685    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3178    1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3390    0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  0  0  0  0
 25 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  1  0  0  0
 29 10  1  0  0  0  0
 29 22  1  0  0  0  0
 29 27  1  0  0  0  0
 30  5  1  1  0  0  0
 30 15  1  6  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31  6  1  1  0  0  0
 31 24  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  2  0  0  0  0
 32 14  1  0  0  0  0
 33 16  2  0  0  0  0
 34 17  2  0  0  0  0
 35 18  2  0  0  0  0
 26 36  1  1  0  0  0
 37 28  2  0  0  0  0
 38 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 23 39  1  1  0  0  0
 40 18  1  0  0  0  0
 24 40  1  1  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
 42 21  1  0  0  0  0
 42 31  1  0  0  0  0
 22 43  1  6  0  0  0
 23 44  1  6  0  0  0
 24 45  1  6  0  0  0
 26 46  1  6  0  0  0
 27 47  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008042

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@@]([H])(C[C@]([H])(OC(C)=O)[C@@]3(C)OC4=C(C(=O)OC(=C4)C4=CN=CC=C4)[C@]([H])(O)[C@]23[H])[C@]1(C)COC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1

> <INCHI_KEY>
PMMQOFWSZRQWEV-RVTXXDJVSA-N

> <FORMULA>
C31H37NO10

> <MOLECULAR_WEIGHT>
583.634

> <EXACT_MASS>
583.241746395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.36128760154838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
0.9063434059999995

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017422883696

> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732053929

> <JCHEM_POLAR_SURFACE_AREA>
147.54999999999998

> <JCHEM_REFRACTIVITY>
147.8618

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       0.187  -1.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.210   2.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.376  -3.323   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.855   3.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.303   0.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.367  -0.412   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.937   3.371   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.425   3.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.831   4.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.343   4.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.441   1.916   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.896   1.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.343   0.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.920   1.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.806   1.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.736  -0.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.302   2.498   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.871  -1.868   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.416   2.498   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.904   2.789   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.384   1.916   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.839   1.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.822   3.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.855  -0.121   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.880   3.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.367   3.662   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.359   2.498   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.888   4.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.847   2.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.327   1.916   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      17.433   0.752   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -0.235   1.185   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.806   1.043   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.880  -0.703   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.863   5.117   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.384   5.990   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.257   0.233   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.310   3.662   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.359  -1.577   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.400   4.244   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.376   0.752   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       7.351   1.334   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.814   2.207   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.847  -1.285   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.376   4.826   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.871   2.207   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7    8   11                                                       
CONECT    8    7   19                                                       
CONECT    9   10   23                                                       
CONECT   10    9   29                                                       
CONECT   11    7   32                                                       
CONECT   12   20   21                                                       
CONECT   13   22   24                                                       
CONECT   14   19   32                                                       
CONECT   15   30   38                                                       
CONECT   16    1   33   38                                                  
CONECT   17    2   34   39                                                  
CONECT   18    3   35   40                                                  
CONECT   19    8   14   20                                                  
CONECT   20   12   19   41                                                  
CONECT   21   12   25   42                                                  
CONECT   22   13   29   30   43                                             
CONECT   23    9   30   39   44                                             
CONECT   24   13   31   40   45                                             
CONECT   25   21   26   28                                                  
CONECT   26   25   27   36   46                                             
CONECT   27   26   29   31   47                                             
CONECT   28   25   37   41                                                  
CONECT   29    4   10   22   27                                             
CONECT   30    5   15   22   23                                             
CONECT   31    6   24   27   42                                             
CONECT   32   11   14                                                       
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   26                                                            
CONECT   37   28                                                            
CONECT   38   15   16                                                       
CONECT   39   17   23                                                       
CONECT   40   18   24                                                       
CONECT   41   20   28                                                       
CONECT   42   21   31                                                       
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₃₇NO₁₀

Average Mass

583.634

Monoisotopic Mass

583.241746395

IUPAC Name

[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate

Traditional Name

[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@@]([H])(C[C@]([H])(OC(C)=O)[C@@]3(C)OC4=C(C(=O)OC(=C4)C4=CN=CC=C4)[C@]([H])(O)[C@]23[H])[C@]1(C)COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1

InChI Key

PMMQOFWSZRQWEV-RVTXXDJVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

1-hydroxysteroids

Alternative Parents

Substituents

1-hydroxysteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Alkyl aryl ether
Pyranone
Pyran
Pyridine
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Lactone
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:64695 )
sesquiterpenoid (CHEBI:64695 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.14	ALOGPS
logP	0.91	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.86 m³·mol⁻¹	ChemAxon
Polarizability	61.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

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	3	Human supragingival plaque; Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

C00016857

Chemspider ID

10002673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11828024

PDB ID

Not Available

ChEBI ID

64695

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 Pyripyropene A (MMDBc0008042)

MOL for #<Metabolite:0x00007fecd1cba910>

3D MOL for #<Metabolite:0x00007fecd1cba910>

3D SDF for #<Metabolite:0x00007fecd1cba910>

3D-SDF for #<Metabolite:0x00007fecd1cba910>

PDB for #<Metabolite:0x00007fecd1cba910>

3D PDB for #<Metabolite:0x00007fecd1cba910>

SMILES for #<Metabolite:0x00007fecd1cba910>

INCHI for #<Metabolite:0x00007fecd1cba910>

Structure for #<Metabolite:0x00007fecd1cba910>

3D Structure for #<Metabolite:0x00007fecd1cba910>