Np mrd loader

Showing NP-Card for Erinarol A (NP0013518)

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Record Information
Version1.0
Created at2021-01-05 22:51:23 UTC
Updated at2021-07-15 17:14:42 UTC
NP-MRD IDNP0013518
Secondary Accession NumbersNone
Natural Product Identification
Common NameErinarol A
Provided ByNPAtlasNPAtlas Logo
Description Erinarol A is found in Hericium and Hericium erinaceus. It was first documented in 2014 (PMID: 25437304). Based on a literature review very few articles have been published on (1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadec-11-en-10-yl (9Z)-octadec-9-enoate.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0013518 (Erinarol A)


  Mrv1652307042106573D          

126130  0  0  0  0            999 V2000
   10.5225    1.3000   -2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    0.3247   -1.8148 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5938   -1.6651   -1.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5684   -1.3294    1.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4121   -0.3659    2.6007 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6099    0.2058    3.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    1.4836    3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5452    3.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8218    3.4494    2.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7818    2.8481    1.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2175    2.1258    0.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0637    1.6159   -0.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1408    0.6826    0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1940   -0.9805    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0013518 (Erinarol A)

     RDKit          3D

126130  0  0  0  0  0  0  0  0999 V2000
   10.5225    1.3000   -2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    0.3247   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095   -0.6533   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -1.6651   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540   -0.9765   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203   -1.9591    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -1.3294    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.3659    2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    0.2058    3.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0013518 (Erinarol A)


  Mrv1652307042106573D          

126130  0  0  0  0            999 V2000
   10.5225    1.3000   -2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    0.3247   -1.8148 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5938   -1.6651   -1.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3203   -1.9591    0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5684   -1.3294    1.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3684    1.4836    3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1408    0.6826    0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9083   -5.7542   -0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7247   -6.6746   -0.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0151   -7.4908    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -5.8104   -0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7579   -4.3540   -0.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7714   -3.8607   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -3.4320   -0.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3135    1.9741   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    1.9271   -3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    0.7719   -3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5245    0.9462   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9522   -0.1843   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749   -1.1463   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -0.1393   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891   -2.3239   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258   -2.2625   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5671   -0.3151    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -0.3453   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212   -2.5993    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -2.6637    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -2.1853    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491   -0.8222    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2122   -1.0032    3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5697    3.1957    3.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.0131    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    4.2633    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    3.6552    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    2.1459    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.8803   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    1.3401    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    2.5194   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    1.1462   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.2449    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5471   -0.1487   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    1.2359   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0013518

> <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(=C4C([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@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])O[C@]23C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h15-16,24-25,33-37,39,42-43,47H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1

> <INCHI_KEY>
RUMWTSNHGVWHSU-HVXPJFCMSA-N

> <FORMULA>
C46H76O4

> <MOLECULAR_WEIGHT>
693.11

> <EXACT_MASS>
692.574360927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.3373681943099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-en-10-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.03

> <JCHEM_LOGP>
12.378308268666668

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.161079085442015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728344008027663

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
210.4685000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-en-10-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0013518 (Erinarol A)

     RDKit          3D

126130  0  0  0  0  0  0  0  0999 V2000
   10.5225    1.3000   -2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    0.3247   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095   -0.6533   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -1.6651   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540   -0.9765   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203   -1.9591    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -1.3294    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.3659    2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    0.2058    3.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    1.4836    3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5452    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    3.4494    2.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    2.8481    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    2.1258    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    1.6159   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    0.6826    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    0.2822   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.6338   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.9805    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.1484   -0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -2.0163   -0.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3038   -1.5547   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -0.3145   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    0.9264   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    1.7585   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0013518 (Erinarol A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.523   1.300  -2.904  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.062   0.325  -1.815  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.110  -0.653  -2.449  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.594  -1.665  -1.477  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.854  -0.977  -0.351  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.320  -1.959   0.645  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.568  -1.329   1.786  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.412  -0.366   2.601  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.610   0.206   3.697  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.368   1.484   3.885  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.869   2.545   3.014  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.822   3.449   2.423  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.782   2.848   1.580  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.218   2.126   0.352  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.064   1.616  -0.464  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.141   0.683   0.240  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.037   0.282  -0.738  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.078  -0.634  -0.119  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.194  -0.981   1.082  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.012  -1.148  -0.837  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.916  -2.016  -0.278  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.304  -1.555  -0.226  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.632  -0.315  -0.450  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.893   0.926  -0.796  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.883   1.759  -1.639  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.101   0.888  -1.664  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.355   1.548  -2.072  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.141   2.076  -3.501  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.766   2.697  -1.273  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.946   2.678  -0.664  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.429   3.817   0.167  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.615   3.375   1.603  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.710   4.388  -0.367  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.825   3.397  -0.409  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.049   5.629   0.415  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.056   0.222  -0.343  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.016   1.177   0.826  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.040  -0.837  -0.061  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.424  -1.890   0.897  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.381  -2.547   0.059  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.845  -3.849   0.563  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.361  -3.682   1.969  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.967  -4.864   0.542  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.908  -5.754  -0.698  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.725  -6.675  -0.511  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.015  -7.491   0.600  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.529  -5.810  -0.215  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.758  -4.354  -0.378  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.771  -3.861  -1.682  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.790  -3.432  -0.819  0.00  0.00           C+0
HETATM   51  H   UNK     0      11.313   1.974  -2.511  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.640   1.927  -3.146  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.832   0.772  -3.822  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.524   0.946  -1.070  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.952  -0.184  -1.398  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.675  -1.146  -3.274  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.252  -0.139  -2.925  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.889  -2.324  -2.036  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.426  -2.263  -1.034  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.567  -0.315   0.192  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.045  -0.345  -0.741  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.121  -2.599   1.067  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.606  -2.664   0.153  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.271  -2.185   2.461  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.649  -0.822   1.515  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.212  -1.003   3.077  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.898   0.357   1.964  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.165  -0.490   4.433  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.747   1.801   4.755  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.470   2.185   2.154  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.570   3.196   3.635  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.321   4.013   3.279  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.399   4.263   1.898  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.075   3.655   1.266  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.165   2.146   2.205  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.737   2.880  -0.302  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.960   1.340   0.570  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.508   2.519  -0.839  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.494   1.146  -1.379  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.639  -0.245   0.521  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.713   1.194   1.128  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.547  -0.149  -1.618  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.557   1.236  -1.056  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.592  -2.138   0.815  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.537   1.490   0.080  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.026   0.782  -1.457  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.095   2.667  -1.042  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.486   1.986  -2.631  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.890   0.087  -2.435  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.158   0.809  -2.126  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.000   2.701  -3.808  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.099   1.182  -4.154  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.178   2.610  -3.572  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.151   3.582  -1.149  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.607   1.821  -0.751  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.619   4.596   0.198  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.098   2.387   1.750  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.666   3.202   1.876  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.117   4.061   2.328  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.527   4.721  -1.420  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.507   2.516  -0.984  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.661   3.859  -0.975  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.240   3.135   0.587  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.214   5.420   1.483  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.935   6.093  -0.072  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.192   6.334   0.325  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.229   2.213   0.585  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.787   0.875   1.587  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.058   1.151   1.390  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.931  -0.467   0.482  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.334  -1.364  -0.989  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.229  -2.526   1.257  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.978  -1.260   1.721  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.849  -2.745  -0.952  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.318  -4.010   2.127  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.393  -2.615   2.326  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.989  -4.290   2.676  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.938  -5.530   1.430  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.974  -4.403   0.522  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.812  -6.368  -0.704  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.840  -5.142  -1.602  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.620  -7.262  -1.431  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.984  -7.689   0.542  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.123  -6.088   0.781  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.719  -6.114  -0.941  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.270  -3.744  -0.964  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68                                                  
CONECT   10    9   11   69                                                  
CONECT   11   10   12   70   71                                             
CONECT   12   11   13   72   73                                             
CONECT   13   12   14   74   75                                             
CONECT   14   13   15   76   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17   80   81                                             
CONECT   17   16   18   82   83                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   50   84                                             
CONECT   22   21   23   40                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   85   86                                             
CONECT   25   24   26   87   88                                             
CONECT   26   25   27   36   89                                             
CONECT   27   26   28   29   90                                             
CONECT   28   27   91   92   93                                             
CONECT   29   27   30   94                                                  
CONECT   30   29   31   95                                                  
CONECT   31   30   32   33   96                                             
CONECT   32   31   97   98   99                                             
CONECT   33   31   34   35  100                                             
CONECT   34   33  101  102  103                                             
CONECT   35   33  104  105  106                                             
CONECT   36   26   37   38   23                                             
CONECT   37   36  107  108  109                                             
CONECT   38   36   39  110  111                                             
CONECT   39   38   40  112  113                                             
CONECT   40   39   41   22  114                                             
CONECT   41   40   42   43   48                                             
CONECT   42   41  115  116  117                                             
CONECT   43   41   44  118  119                                             
CONECT   44   43   45  120  121                                             
CONECT   45   44   46   47  122                                             
CONECT   46   45  123                                                       
CONECT   47   45   48  124  125                                             
CONECT   48   47   49   41   50                                             
CONECT   49   48   50                                                       
CONECT   50   49   21   48  126                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   21                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   37                                                            
CONECT  110   38                                                            
CONECT  111   38                                                            
CONECT  112   39                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   42                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   43                                                            
CONECT  119   43                                                            
CONECT  120   44                                                            
CONECT  121   44                                                            
CONECT  122   45                                                            
CONECT  123   46                                                            
CONECT  124   47                                                            
CONECT  125   47                                                            
CONECT  126   50                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  260    0
END
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3D PDB for NP0013518 (Erinarol A)

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SMILES for NP0013518 (Erinarol A)
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C4C([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@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])O[C@]23C1([H])[H]
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INCHI for NP0013518 (Erinarol A)
InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h15-16,24-25,33-37,39,42-43,47H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-11-en-10-yl (9Z)-octadec-9-enoic acidGenerator
5alpha,6alpha-Epoxy-(22E,24R)-ergosta-8(14),22-diene-3beta,7alpha-diolMeSH
Chemical FormulaC46H76O4
Average Mass693.1100 Da
Monoisotopic Mass692.57436 Da
IUPAC Name(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-en-10-yl (9Z)-octadec-9-enoate
Traditional Name(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-en-10-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1[C@@H]2O[C@@]22C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](CCC3=C12)[C@H](C)\C=C\[C@H](C)C(C)C
InChI Identifier
InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h15-16,24-25,33-37,39,42-43,47H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1
InChI KeyRUMWTSNHGVWHSU-HVXPJFCMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
HericiumNPAtlas
Hericium erinaceusLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.03ALOGPS
logP12.38ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)15.16ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.06 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity210.47 m³·mol⁻¹ChemAxon
Polarizability89.34 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003977  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58133361  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101893613  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li W, Zhou W, Song SB, Shim SH, Kim YH: Sterol fatty acid esters from the mushroom Hericium erinaceum and their PPAR transactivational effects. J Nat Prod. 2014 Dec 26;77(12):2611-8. doi: 10.1021/np500234f. Epub 2014 Dec 1. [PubMed:25437304  ]