MiMeDB: Showing metabocard for Terreusterpene B (MMDBc0027571)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:16:51 UTC

Update Date

2022-08-31 06:52:45 UTC

Metabolite ID

MMDBc0027571

Metabolite Identification

Common Name

Terreusterpene B

Description

Terreusterpene B belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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 Terreusterpene B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119162D          

 43 47  0  0  1  0            999 V2000
   -1.1212    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    3.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2917    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    1.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1381    0.9089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3070    0.4466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5243   -0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.6563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6701    1.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8875    1.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0035    1.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4799    1.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2841    2.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -0.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    0.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    1.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -0.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    2.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.2425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 20  1  6  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  6  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  6  0  0  0
 26 13  1  0  0  0  0
 27  6  1  6  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  7  1  6  0  0  0
 28 21  1  0  0  0  0
 28 22  1  1  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  1  6  0  0  0
 30 14  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  2  0  0  0  0
 34 23  2  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 36  9  1  0  0  0  0
 36 22  1  0  0  0  0
 37 14  1  0  0  0  0
 17 37  1  1  0  0  0
 38 15  1  0  0  0  0
 38 23  1  0  0  0  0
 39 26  1  0  0  0  0
 39 28  1  0  0  0  0
 15 40  1  1  0  0  0
 17 41  1  6  0  0  0
 18 42  1  1  0  0  0
 19 43  1  6  0  0  0
M  END


  Mrv1652305152119162D          

 43 47  0  0  1  0            999 V2000
   -1.1212    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    3.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2917    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    1.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1381    0.9089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3070    0.4466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5243   -0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.6563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6701    1.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8875    1.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0035    1.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4799    1.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2841    2.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -0.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    0.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    1.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -0.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    2.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.2425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 20  1  6  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  6  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  6  0  0  0
 26 13  1  0  0  0  0
 27  6  1  6  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  7  1  6  0  0  0
 28 21  1  0  0  0  0
 28 22  1  1  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  1  6  0  0  0
 30 14  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  2  0  0  0  0
 34 23  2  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 36  9  1  0  0  0  0
 36 22  1  0  0  0  0
 37 14  1  0  0  0  0
 17 37  1  1  0  0  0
 38 15  1  0  0  0  0
 38 23  1  0  0  0  0
 39 26  1  0  0  0  0
 39 28  1  0  0  0  0
 15 40  1  1  0  0  0
 17 41  1  6  0  0  0
 18 42  1  1  0  0  0
 19 43  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027571

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12C[C@@]3(C)C(=C[C@@]4(C)O[C@@](C)(C(=O)OC)C(=O)[C@@]4(C)[C@@]3([H])C(=O)OC)[C@@]3(CC[C@]([H])(OC(C)=O)C(C)(C)[C@@]13[H])C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O10/c1-14(30)37-17-10-11-29-16-13-26(5)27(6,21(32)28(7,39-26)22(33)36-9)19(20(31)35-8)25(16,4)12-15(38-23(29)34)18(29)24(17,2)3/h13,15,17-19H,10-12H2,1-9H3/t15-,17-,18+,19-,25-,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
PTFJEMZXUZKAKS-OSUWAKPISA-N

> <FORMULA>
C29H38O10

> <MOLECULAR_WEIGHT>
546.613

> <EXACT_MASS>
546.246497424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34422699799459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,9-dimethyl (1S,4R,6R,8S,9S,10R,12S,13R,15S)-15-(acetyloxy)-4,6,8,10,14,14-hexamethyl-7,18-dioxo-5,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadec-2-ene-6,9-dicarboxylate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.805734943333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.361056526719201

> <JCHEM_POLAR_SURFACE_AREA>
131.5

> <JCHEM_REFRACTIVITY>
134.86369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9-dimethyl (1S,4R,6R,8S,9S,10R,12S,13R,15S)-15-(acetyloxy)-4,6,8,10,14,14-hexamethyl-7,18-dioxo-5,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadec-2-ene-6,9-dicarboxylate

> <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      -2.093   5.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.798   0.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.004   0.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.199  -0.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.603   4.933   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.815   0.493   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.715   2.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.006  -1.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.543   5.813   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.335   4.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.868   4.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.775  -0.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.362   3.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.731   3.907   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.236  -0.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.278   2.711   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.303   2.802   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.125   1.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.173   0.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.579  -0.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.795   1.855   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.172   4.591   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.505   2.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.592   1.548   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.684   1.225   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.851   3.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.257   1.928   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.340   3.295   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.763   3.098   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.264   3.758   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.068  -1.043   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.640   0.567   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.467   5.959   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.313   3.569   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.495  -1.746   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.711   4.517   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.836   2.653   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.226   1.079   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.138   4.258   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.177  -1.622   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.941   1.400   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.639   1.418   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.767   2.319   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   11   17                                                       
CONECT   11   10   29                                                       
CONECT   12   15   25                                                       
CONECT   13   16   26                                                       
CONECT   14    1   30   37                                                  
CONECT   15   12   18   38   40                                             
CONECT   16   13   25   29                                                  
CONECT   17   10   24   37   41                                             
CONECT   18   15   24   29   42                                             
CONECT   19   20   25   27   43                                             
CONECT   20   19   31   35                                                  
CONECT   21   27   28   32                                                  
CONECT   22   28   33   36                                                  
CONECT   23   29   34   38                                                  
CONECT   24    2    3   17   18                                             
CONECT   25    4   12   16   19                                             
CONECT   26    5   13   27   39                                             
CONECT   27    6   19   21   26                                             
CONECT   28    7   21   22   39                                             
CONECT   29   11   16   18   23                                             
CONECT   30   14                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35    8   20                                                       
CONECT   36    9   22                                                       
CONECT   37   14   17                                                       
CONECT   38   15   23                                                       
CONECT   39   26   28                                                       
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₃₈O₁₀

Average Mass

546.613

Monoisotopic Mass

546.246497424

IUPAC Name

6,9-dimethyl (1S,4R,6R,8S,9S,10R,12S,13R,15S)-15-(acetyloxy)-4,6,8,10,14,14-hexamethyl-7,18-dioxo-5,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadec-2-ene-6,9-dicarboxylate

Traditional Name

6,9-dimethyl (1S,4R,6R,8S,9S,10R,12S,13R,15S)-15-(acetyloxy)-4,6,8,10,14,14-hexamethyl-7,18-dioxo-5,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadec-2-ene-6,9-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3(C)C(=C[C@@]4(C)O[C@@](C)(C(=O)OC)C(=O)[C@@]4(C)[C@@]3([H])C(=O)OC)[C@@]3(CC[C@]([H])(OC(C)=O)C(C)(C)[C@@]13[H])C(=O)O2

InChI Identifier

InChI=1S/C29H38O10/c1-14(30)37-17-10-11-29-16-13-26(5)27(6,21(32)28(7,39-26)22(33)36-9)19(20(31)35-8)25(16,4)12-15(38-23(29)34)18(29)24(17,2)3/h13,15,17-19H,10-12H2,1-9H3/t15-,17-,18+,19-,25-,26+,27+,28+,29+/m0/s1

InChI Key

PTFJEMZXUZKAKS-OSUWAKPISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Naphthofuran
Caprolactone
Oxepane
Gamma butyrolactone
3-furanone
Methyl ester
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2.81	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	131.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.86 m³·mol⁻¹	ChemAxon
Polarizability	55.34 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 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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	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	1	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

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

139193858

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 Terreusterpene B (MMDBc0027571)

MOL for #<Metabolite:0x00007fecf6c09f00>

3D MOL for #<Metabolite:0x00007fecf6c09f00>

3D SDF for #<Metabolite:0x00007fecf6c09f00>

3D-SDF for #<Metabolite:0x00007fecf6c09f00>

PDB for #<Metabolite:0x00007fecf6c09f00>

3D PDB for #<Metabolite:0x00007fecf6c09f00>

SMILES for #<Metabolite:0x00007fecf6c09f00>

INCHI for #<Metabolite:0x00007fecf6c09f00>

Structure for #<Metabolite:0x00007fecf6c09f00>

3D Structure for #<Metabolite:0x00007fecf6c09f00>