NP-MRD: Showing NP-Card for Fomitoside E (NP0005668)

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Record Information

Version

1.0

Created at

2020-12-09 02:51:27 UTC

Updated at

2021-07-15 16:52:39 UTC

NP-MRD ID

NP0005668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomitoside E

Provided By

NPAtlas

Description

(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,4E)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-hydroxy-6-methylhept-4-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Fomitoside E is found in Fomitopsis pinicola. It was first documented in 2005 (PMID: 15679320). Based on a literature review very few articles have been published on (2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,4E)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-hydroxy-6-methylhept-4-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

104108  0  0  0  0            999 V2000
   10.3566    0.2857    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    0.6662    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    1.8906    1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -0.2390    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    0.1327    0.8811 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7171   -0.5384    1.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3376    0.0302    1.8127 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9229    0.3115    0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0345    1.7858    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -0.0567    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.5339   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -0.7245   -2.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1867   -0.1488   -1.9826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6825   -0.5306   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1612   -0.4717   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8611    0.2385   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -1.8998   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -0.8654   -0.9163 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2349   -2.1282   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1137   -1.2722    1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -3.5483    1.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0361   -3.7801    2.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -4.5705    1.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5206   -3.9777    0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761   -3.1719   -0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2310   -3.7440   -1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2868    1.5345   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.4771    1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6230    0.1234    1.4437 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0407    0.7880    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487    0.5735    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4537   -0.8205    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9429   -1.8376   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -0.2785   -3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -0.6872   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    0.9274   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -1.5908   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    0.8722   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339   -0.4802   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    0.8332   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.2323   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117   -2.5673   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -1.9774    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -2.7469   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -2.7194   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5671    4.2793   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    5.3861    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -1.2446   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -2.0614    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463   -1.2661    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -3.6729    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693   -4.2870    3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -4.9971    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3103   -3.0373   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6238   -0.8135    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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 14  8  1  0  0  0  0
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  1 47  1  0  0  0  0
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M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   10.3566    0.2857    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    0.6662    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    1.8906    1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -0.2390    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    0.1327    0.8811 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7171   -0.5384    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    0.0302    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    0.3115    0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0345    1.7858    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -0.0567    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118043D          

104108  0  0  0  0            999 V2000
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 46104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(41)46-30-29(40)26(39)20-44-32(30)42/h9,16,22-23,26-30,32,39-40,42-43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32-,35-,36-,37+/m1/s1

> <INCHI_KEY>
NKFZRENLPHOVJX-PIZCFUPASA-N

> <FORMULA>
C37H58O9

> <MOLECULAR_WEIGHT>
646.862

> <EXACT_MASS>
646.408083448

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.94372106839467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,4E)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-hydroxy-6-methylhept-4-enoate

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.174240796666665

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.90344494638748

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31551100261012

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5815176342938497

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
173.80490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,4E)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-hydroxy-6-methylhept-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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    8.9399    0.6662    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
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 14 15  1  0
 15 16  1  6
 15 17  1  0
 11 18  1  0
 18 19  1  1
 18 20  1  0
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 22 23  1  0
 23 24  1  0
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 25 26  2  0
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 27 29  1  0
 27 30  1  1
 23 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 22 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 15  5  1  0
 43 18  1  0
 14  8  1  0
 41 34  1  0
 46 10  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  6
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  1
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  1
 23 77  1  1
 24 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 34 89  1  6
 35 90  1  1
 36 91  1  0
 37 92  1  6
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  6
 42 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.357   0.286   1.608  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.940   0.666   1.366  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.633   1.891   1.395  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.937  -0.239   1.112  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.581   0.133   0.881  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.717  -0.538   1.928  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.338   0.030   1.813  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.923   0.312   0.384  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.035   1.786   0.118  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.484  -0.057   0.248  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.992  -0.534  -0.917  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.793  -0.725  -2.126  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.187  -0.149  -1.983  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.683  -0.531  -0.614  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.161  -0.472  -0.462  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.861   0.239  -1.605  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.726  -1.900  -0.445  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.568  -0.865  -0.916  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.235  -2.128  -0.182  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.098  -0.904  -2.265  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.536  -0.407  -2.032  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.565  -0.087  -0.577  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.652   0.776  -0.106  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.755   2.133  -0.683  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.934   2.819  -0.051  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.963   3.269  -0.717  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.074   3.931   0.017  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.013   2.947   0.664  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.779   4.854  -0.951  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.573   4.747   1.049  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.937   0.065  -0.322  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.843   0.526  -1.054  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.161  -1.152   0.299  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.404  -1.839   0.089  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.067  -2.150   1.396  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.114  -1.272   1.688  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.617  -3.548   1.451  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.036  -3.780   2.765  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.562  -4.571   1.119  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.521  -3.978   0.403  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.076  -3.172  -0.590  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.231  -3.744  -1.122  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.159   0.350  -0.306  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.287   1.535  -1.122  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.207   0.477   1.118  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.623   0.123   1.444  0.00  0.00           C+0
HETATM   47  H   UNK     0      11.041   0.788   0.884  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.649   0.574   2.641  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.454  -0.821   1.474  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.428   1.209   0.928  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.638  -1.639   1.713  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.096  -0.374   2.953  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.290   0.993   2.389  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.641  -0.675   2.322  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.282   2.333   1.073  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.795   2.068  -0.605  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.074   2.243  -0.222  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.943  -1.838  -2.249  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.371  -0.279  -3.046  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.828  -0.687  -2.728  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.158   0.927  -2.170  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.328  -1.591  -0.444  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.195   0.872  -2.197  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.334  -0.480  -2.307  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.698   0.833  -1.175  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.012  -2.232  -1.459  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.912  -2.567  -0.099  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.600  -1.977   0.207  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.177  -2.747  -0.136  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.567  -2.719  -0.688  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.086  -1.987   0.854  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.339  -0.249  -3.015  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.131  -1.946  -2.610  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.791   0.425  -2.698  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.261  -1.237  -2.230  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.677  -1.079  -0.042  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.557   0.871   1.007  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.918   2.148  -1.780  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.898   2.801  -0.480  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.899   2.932   1.026  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.001   3.160  -1.788  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.008   3.469   0.745  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.664   2.710   1.693  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.159   2.040   0.068  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.244   5.709  -0.422  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.042   5.191  -1.714  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.567   4.279  -1.470  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.273   5.386   1.266  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.053  -1.245  -0.595  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.317  -2.061   2.210  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.246  -1.266   2.681  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.531  -3.673   0.819  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.369  -4.287   3.293  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.125  -4.997   2.054  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.957  -5.396   0.489  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.310  -3.037  -1.379  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.734  -3.018  -1.561  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.467   2.434  -0.472  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.307   1.337  -1.568  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.364   1.737  -1.979  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.506  -0.156   1.724  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.042   1.530   1.445  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.027   0.920   2.102  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.624  -0.814   2.065  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   10   14                                             
CONECT    9    8   55   56   57                                             
CONECT   10    8   11   46                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   58   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15    8   62                                             
CONECT   15   14   16   17    5                                             
CONECT   16   15   63   64   65                                             
CONECT   17   15   66   67   68                                             
CONECT   18   11   19   20   43                                             
CONECT   19   18   69   70   71                                             
CONECT   20   18   21   72   73                                             
CONECT   21   20   22   74   75                                             
CONECT   22   21   23   43   76                                             
CONECT   23   22   24   31   77                                             
CONECT   24   23   25   78   79                                             
CONECT   25   24   26   80                                                  
CONECT   26   25   27   81                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27   82   83   84                                             
CONECT   29   27   85   86   87                                             
CONECT   30   27   88                                                       
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   41   89                                             
CONECT   35   34   36   37   90                                             
CONECT   36   35   91                                                       
CONECT   37   35   38   39   92                                             
CONECT   38   37   93                                                       
CONECT   39   37   40   94   95                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   34   96                                             
CONECT   42   41   97                                                       
CONECT   43   22   44   45   18                                             
CONECT   44   43   98   99  100                                             
CONECT   45   43   46  101  102                                             
CONECT   46   45   10  103  104                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  216    0
END

RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   10.3566    0.2857    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    0.6662    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    1.8906    1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -0.2390    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    0.1327    0.8811 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7171   -0.5384    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    0.0302    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    0.3115    0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0345    1.7858    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -0.0567    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.5339   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -0.7245   -2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -0.1488   -1.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -0.5306   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1612   -0.4717   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8611    0.2385   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -1.8998   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -0.8654   -0.9163 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2349   -2.1282   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -0.9043   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -0.4071   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.0868   -0.5770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6524    0.7756   -0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7545    2.1331   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343    2.8191   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    3.2690   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739    3.9314    0.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0127    2.9471    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7794    4.8540   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733    4.7473    1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.0650   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    0.5257   -1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -1.1518    0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -1.8386    0.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0675   -2.1495    1.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1137   -1.2722    1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -3.5483    1.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0361   -3.7801    2.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -4.5705    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   -3.9777    0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761   -3.1719   -0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2310   -3.7440   -1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    0.3502   -0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2868    1.5345   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.4771    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.1234    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0407    0.7880    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487    0.5735    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4537   -0.8205    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    1.2086    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -1.6386    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   -0.3739    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6410   -0.6747    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    2.3328    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5999   -1.9774    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -2.7469   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3389   -0.2492   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -1.9462   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    0.4251   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -1.2373   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -1.0790   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.8713    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1481   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    2.8009   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    2.9324    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    3.1601   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0078    3.4687    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6641    2.7096    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594    2.0403    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435    5.7089   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424    5.1911   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671    4.2793   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    5.3861    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -1.2446   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -2.0614    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463   -1.2661    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -3.6729    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693   -4.2870    3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -4.9971    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -5.3964    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -3.0373   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7344   -3.0176   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    2.4335   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.3369   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.7372   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.1563    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.5302    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    0.9202    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -0.8135    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R,4S,5R)-2,4,5-Trihydroxyoxan-3-yl (2R,4E)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-hydroxy-6-methylhept-4-enoic acid	Generator

Chemical Formula

C₃₇H₅₈O₉

Average Mass

646.8620 Da

Monoisotopic Mass

646.40808 Da

IUPAC Name

(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl (2R,4E)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-hydroxy-6-methylhept-4-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](C\C=C\C(C)(C)O)C(=O)O[C@H]2[C@H](O)OC[C@@H](O)[C@@H]2O)C1(C)C

InChI Identifier

InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(41)46-30-29(40)26(39)20-44-32(30)42/h9,16,22-23,26-30,32,39-40,42-43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32-,35-,36-,37+/m1/s1

InChI Key

NKFZRENLPHOVJX-PIZCFUPASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitopsis pinicola	NPAtlas	15679320

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
25-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
14-alpha-methylsteroid
Steroid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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
logP	5.07	ALOGPS
logP	4.17	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.8 m³·mol⁻¹	ChemAxon
Polarizability	72.94 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

External Links

NPAtlas ID

NPA009746

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa K, Inoue M, Matsumoto Y, Sakakibara C, Miyataka H, Matsumoto H, Arihara S: Lanostane triterpenoids and triterpene glycosides from the fruit body of Fomitopsis pinicola and their inhibitory activity against COX-1 and COX-2. J Nat Prod. 2005 Jan;68(1):69-73. doi: 10.1021/np040130b. [PubMed:15679320 ]

Showing NP-Card for Fomitoside E (NP0005668)

MOL for NP0005668 (Fomitoside E)

3D MOL for NP0005668 (Fomitoside E)

3D SDF for NP0005668 (Fomitoside E)

3D-SDF for NP0005668 (Fomitoside E)

PDB for NP0005668 (Fomitoside E)

3D PDB for NP0005668 (Fomitoside E)

SMILES for NP0005668 (Fomitoside E)

INCHI for NP0005668 (Fomitoside E)

Structure for NP0005668 (Fomitoside E)

3D Structure for NP0005668 (Fomitoside E)