NP-MRD: Showing NP-Card for Fomentarol C (NP0011822)

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Record Information

Version

1.0

Created at

2021-01-05 21:23:30 UTC

Updated at

2021-07-15 17:10:01 UTC

NP-MRD ID

NP0011822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomentarol C

Provided By

NPAtlas

Description

Fomentarol C is found in Fomes fomentarius. It was first documented in 2013 (PMID: 23747096). Based on a literature review very few articles have been published on Fomentarol C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121563D          

 83 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    6.7333   -2.3317    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5589    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -2.3914    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    0.4883    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.0601    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.9602    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.5341    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    3.0875    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    3.4755    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    1.8851    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    2.6203    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    2.7771    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561   -0.2584    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    0.3421   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    1.4498   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  7 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32  4  1  0
 12  6  1  0
 32 25  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  6
  5 40  1  0
  7 41  1  6
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
M  END


  Mrv1652307012121563D          

 83 86  0  0  0  0            999 V2000
   -4.4228   -3.0626   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -2.6728   -0.4181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7187   -1.7052   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.5555   -0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5375   -0.2719   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    0.4928   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    1.1623    0.3608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6080    0.7337    1.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6952    0.9399    0.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7160    0.1101   -0.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2754   -1.2640   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.7699   -1.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1230    0.0926   -2.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3945    0.3393   -3.0351 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9021    0.2759   -1.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0482   -0.6508   -1.4492 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8171   -2.0932   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -0.4789   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.0913    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.2127    1.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6641    1.6407    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290   -0.5263    1.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8340   -0.0106    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -2.0028    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    1.0022    0.9859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1063    0.0160    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    2.3432    1.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8899    2.4081    2.0952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9143    1.9144    1.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1637    1.9716    1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5403    0.5624    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1692    0.6633   -0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2101    1.7459   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.5632   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -4.1825   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -2.7962   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -3.5760    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877   -2.3566   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.7074   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.6908   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    2.2543    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    1.4822    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.2418    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.7119    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    2.0341    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -1.9845   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -1.6645    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.2007   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.8463   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    0.6160   -3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -0.9911   -2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.3505   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -0.3668   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.3098   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.3204   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -2.5469   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -2.6854   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -2.3367   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.8429    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    0.4543   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -0.2872    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    2.3000    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    2.0938    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    1.7006    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569   -0.3554    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519   -0.2687    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355    1.0773    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -0.5579   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -2.3317    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5589    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -2.3914    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    0.4883    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.0601    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.9602    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.5341    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    3.0875    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    3.4755    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    1.8851    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    2.6203    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    2.7771    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561   -0.2584    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    0.3421   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    1.4498   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32  4  1  0  0  0  0
 12  6  1  0  0  0  0
 32 25  1  0  0  0  0
 15 10  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  4 39  1  6  0  0  0
  5 40  1  0  0  0  0
  7 41  1  6  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  1  0  0  0
 16 55  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  1  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  6  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 33 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])[C@@]([H])(OC([H])([H])C([H])([H])[H])[C@@]2(O[H])C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-8-33-27-17-23-25-12-11-24(21(5)10-9-20(4)19(2)3)28(25,6)15-14-26(23)29(7)16-13-22(31)18-30(27,29)32/h9-10,17,19-22,24-27,31-32H,8,11-16,18H2,1-7H3/b10-9+/t20-,21+,22-,24+,25-,26-,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
AOULALMVQHSBFD-RZNWTAFTSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.72045868103322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-ethoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,7-diol

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.886831010666667

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268722567336638

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.29784394613674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7283111854567004

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
138.47349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-ethoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -4.4228   -3.0626   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -2.6728   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -1.7052   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.5555   -0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5375   -0.2719   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    0.4928   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    1.1623    0.3608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6080    0.7337    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    0.9399    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.1101   -0.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2754   -1.2640   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.7699   -1.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1230    0.0926   -2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.3393   -3.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2759   -1.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0482   -0.6508   -1.4492 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8171   -2.0932   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -0.4789   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.0913    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.2127    1.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6641    1.6407    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290   -0.5263    1.4184 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8340   -0.0106    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -2.0028    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    1.0022    0.9859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1063    0.0160    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    2.3432    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899    2.4081    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143    1.9144    1.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1637    1.9716    1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5403    0.5624    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    0.6633   -0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2101    1.7459   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.5632   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -4.1825   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -2.7962   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -3.5760    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877   -2.3566   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.7074   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.6908   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    2.2543    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    1.4822    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.2418    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.7119    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    2.0341    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -1.9845   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -1.6645    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.2007   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.8463   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    0.6160   -3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -0.9911   -2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.3505   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -0.3668   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.3098   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.3204   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -2.5469   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -2.6854   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -2.3367   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.8429    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    0.4543   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -0.2872    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    2.3000    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    2.0938    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    1.7006    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569   -0.3554    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519   -0.2687    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355    1.0773    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -0.5579   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -2.3317    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5589    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -2.3914    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    0.4883    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.0601    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.9602    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.5341    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    3.0875    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    3.4755    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    1.8851    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    2.6203    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    2.7771    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561   -0.2584    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    0.3421   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    1.4498   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  7 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32  4  1  0
 12  6  1  0
 32 25  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  6
  5 40  1  0
  7 41  1  6
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  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      -4.423  -3.063  -1.866  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.637  -2.673  -0.418  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.719  -1.705  -0.081  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.824  -0.556  -0.854  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.538  -0.272  -1.536  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.651   0.493  -0.971  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.777   1.162   0.361  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.608   0.734   1.220  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.695   0.940   0.500  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.716   0.110  -0.761  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.275  -1.264  -0.422  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.369   0.770  -1.638  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.123   0.093  -2.930  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.395   0.339  -3.035  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.902   0.276  -1.603  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.048  -0.651  -1.449  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.817  -2.093  -1.685  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.726  -0.479  -0.157  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.916   0.091   0.012  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.515   0.213   1.393  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.664   1.641   1.819  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.829  -0.526   1.418  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.834  -0.011   0.444  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.669  -2.003   1.261  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.104   1.002   0.986  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.106   0.016   2.138  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.498   2.343   1.573  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.890   2.408   2.095  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.914   1.914   1.094  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.164   1.972   1.665  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.540   0.562   0.577  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.169   0.663  -0.048  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.210   1.746  -0.934  0.00  0.00           O+0
HETATM   34  H   UNK     0      -5.177  -2.563  -2.509  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.507  -4.183  -1.984  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.422  -2.796  -2.241  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.404  -3.576   0.186  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.688  -2.357  -0.255  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.651  -0.707  -1.577  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.304  -0.691  -2.517  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.569   2.254   0.136  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.589   1.482   2.071  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.727  -0.242   1.697  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.504   0.712   1.186  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.741   2.034   0.239  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.251  -1.984  -1.247  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.782  -1.665   0.506  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.803  -1.201  -0.083  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.158   1.846  -1.754  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.668   0.616  -3.737  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.336  -0.991  -2.937  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.484   1.351  -3.483  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.879  -0.367  -3.702  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.320   1.310  -1.399  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.795  -0.320  -2.243  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.826  -2.547  -1.936  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.496  -2.685  -0.804  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.204  -2.337  -2.574  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.239  -0.843   0.740  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.420   0.454  -0.860  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.852  -0.287   2.128  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.871   2.300   1.412  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.630   2.094   1.599  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.540   1.701   2.940  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.257  -0.355   2.449  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.852  -0.269   0.857  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.835   1.077   0.306  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.802  -0.558  -0.541  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.733  -2.332   0.189  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.500  -2.559   1.775  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.720  -2.391   1.680  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.452   0.488   2.928  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.098  -0.060   2.580  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.676  -0.960   1.873  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.800   2.534   2.413  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.377   3.087   0.751  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.128   3.475   2.283  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.017   1.885   3.057  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.885   2.620   0.226  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.668   2.777   1.322  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.656  -0.258   1.280  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.241   0.342  -0.280  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.269   1.450  -1.883  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37   38                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   32   39                                             
CONECT    5    4    6   40                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   25   41                                             
CONECT    8    7    9   42   43                                             
CONECT    9    8   10   44   45                                             
CONECT   10    9   11   12   15                                             
CONECT   11   10   46   47   48                                             
CONECT   12   10   13    6   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   52   53                                             
CONECT   15   14   16   10   54                                             
CONECT   16   15   17   18   55                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16   19   59                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   22   61                                             
CONECT   21   20   62   63   64                                             
CONECT   22   20   23   24   65                                             
CONECT   23   22   66   67   68                                             
CONECT   24   22   69   70   71                                             
CONECT   25    7   26   27   32                                             
CONECT   26   25   72   73   74                                             
CONECT   27   25   28   75   76                                             
CONECT   28   27   29   77   78                                             
CONECT   29   28   30   31   79                                             
CONECT   30   29   80                                                       
CONECT   31   29   32   81   82                                             
CONECT   32   31   33    4   25                                             
CONECT   33   32   83                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -4.4228   -3.0626   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7771    1.1623    0.3608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6080    0.7337    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    0.9399    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.1101   -0.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2754   -1.2640   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.7699   -1.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1230    0.0926   -2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.3393   -3.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2759   -1.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4960   -2.6854   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -2.3367   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8517   -0.2872    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    2.3000    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8519   -0.2687    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355    1.0773    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -0.5579   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -2.3317    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5589    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -2.3914    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    0.4883    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.0601    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.9602    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.5341    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    3.0875    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6676    2.7771    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2687    1.4498   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  1 34  1  0
  1 35  1  0
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 33 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-ethoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,7-diol

Traditional Name

(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-ethoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,7-diol

CAS Registry Number

Not Available

SMILES

CCO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O

InChI Identifier

InChI=1S/C30H50O3/c1-8-33-27-17-23-25-12-11-24(21(5)10-9-20(4)19(2)3)28(25,6)15-14-26(23)29(7)16-13-22(31)18-30(27,29)32/h9-10,17,19-22,24-27,31-32H,8,11-16,18H2,1-7H3/b10-9+/t20-,21+,22-,24+,25-,26-,27+,28+,29+,30-/m0/s1

InChI Key

AOULALMVQHSBFD-RZNWTAFTSA-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
Fomes fomentarius	NPAtlas	23747096

Chemical Taxonomy

Classification

Not classified

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	6.03	ALOGPS
logP	5.89	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.47 m³·mol⁻¹	ChemAxon
Polarizability	56.72 Å³	ChemAxon
Number of Rings	4	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

NPA001059

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71734692

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zang Y, Xiong J, Zhai WZ, Cao L, Zhang SP, Tang Y, Wang J, Su JJ, Yang GX, Zhao Y, Fan H, Xia G, Wang CG, Hu JF: Fomentarols A-D, sterols from the polypore macrofungus Fomes fomentarius. Phytochemistry. 2013 Aug;92:137-45. doi: 10.1016/j.phytochem.2013.05.003. Epub 2013 Jun 6. [PubMed:23747096 ]

Showing NP-Card for Fomentarol C (NP0011822)

MOL for NP0011822 (Fomentarol C)

3D MOL for NP0011822 (Fomentarol C)

3D SDF for NP0011822 (Fomentarol C)

3D-SDF for NP0011822 (Fomentarol C)

PDB for NP0011822 (Fomentarol C)

3D PDB for NP0011822 (Fomentarol C)

SMILES for NP0011822 (Fomentarol C)

INCHI for NP0011822 (Fomentarol C)

Structure for NP0011822 (Fomentarol C)

3D Structure for NP0011822 (Fomentarol C)