Showing NP-Card for Erinarol C (NP0013520)

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Record Information
Version2.0
Created at2021-01-05 22:51:27 UTC
Updated at2021-07-15 17:14:42 UTC
NP-MRD IDNP0013520
Secondary Accession NumbersNone
Natural Product Identification
Common NameErinarol C
Provided ByNPAtlasNPAtlas Logo
Description Erinarol C is found in Hericium and Hericium erinaceus. Based on a literature review very few articles have been published on (1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0013520 (Erinarol C)

  Mrv1652307042106573D          

124127  0  0  0  0            999 V2000
    9.6362   -0.6888    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -0.1167    2.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3605    2.2990    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    2.1715    0.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4728    2.9113   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0544    2.3490   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.9576   -1.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0150    0.1269   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635    0.4156   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    1.6199   -1.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3252    1.6045   -0.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2970   -0.9688    1.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9690   -1.1730    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.3371    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -1.6758    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0013520 (Erinarol C)

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    9.6362   -0.6888    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -0.1167    2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8730    1.2727    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.2990    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    2.1715    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728    2.9113   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0544    2.3490   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.9576   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0150    0.1269   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635    0.4156   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    1.6199   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.6045   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0013520 (Erinarol C)

  Mrv1652307042106573D          

124127  0  0  0  0            999 V2000
    9.6362   -0.6888    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8730    1.2727    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.2990    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0544    2.3490   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.9576   -1.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7635    0.4156   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8917   -5.9865   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -3.7479   -0.4488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8018   -2.3435   -0.9228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1437   -2.2523   -2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5476   -1.7077    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8723   -0.0688    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588   -0.6606    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4359   -0.7113    2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017   -0.3330    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853    1.4675    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1866    3.3391    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4497    1.1664    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1135    2.7704    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2961    3.9938   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6090    3.0724   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9581    0.4127   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7541    0.9408   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2139   -0.9291   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601   -0.4263   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    1.8315   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    2.5740   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    1.3896    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    2.6935    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.1521    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    1.1562   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -1.0173    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461   -1.0788   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -2.4480    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -1.1069   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    0.1445    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -1.0701    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -1.2067    2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -2.7193    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -0.5275   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -0.0172    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -0.3635   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.5988   -3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -1.5648   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    1.4160   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227    0.7866   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368   -0.4277    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490   -1.2253   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -1.3644    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.6981    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    0.9197    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.4967    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0293    0.9451    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    2.2963    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.5858    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    2.7980   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254    4.3132    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913    4.1213    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3126    3.3479    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8186    0.5761   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0691    2.7447    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5726    0.8273    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6743   -1.0938    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5870   -0.2308   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2710    1.2046   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0917   -4.7827   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7914   -1.9418   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48123  1  0  0  0  0
 50124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013520

> <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(=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])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([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/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h9-10,12-13,15-16,24-25,32,34-37,39-42,47,49H,8,11,14,17-23,26-31,33H2,1-7H3/b10-9-,13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1

> <INCHI_KEY>
XZUZJKFYUFSQNX-DMKUNACRSA-N

> <FORMULA>
C46H74O4

> <MOLECULAR_WEIGHT>
691.094

> <EXACT_MASS>
690.558710863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.34478274051669

> <JCHEM_BIOAVAILABILITY>
0

> <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]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
11.611322814666671

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268370848915279

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.27396323390914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728324463187037

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
215.11690000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0013520 (Erinarol C)

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    9.6362   -0.6888    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -0.1167    2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8730    1.2727    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.2990    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    2.1715    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728    2.9113   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0544    2.3490   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.9576   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0150    0.1269   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635    0.4156   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    1.6199   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.6045   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.7818   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -0.6877   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -1.3394    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -0.9688    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -1.6102    1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -1.1730    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.3371    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -1.6758    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -1.2833   -0.0060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3990   -0.4721    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -0.2737    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.9063   -1.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0541   -0.6892   -1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642    0.6256   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    0.5539   -0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6559   -0.6603    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.5845    0.6366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9294    0.5087    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936    1.4110    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165    1.8054    0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0013520 (Erinarol C)

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       9.636  -0.689   1.863  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.039  -0.117   2.104  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.873   1.273   2.500  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.361   2.299   1.871  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.164   2.172   0.640  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.473   2.911  -0.451  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.054   2.349  -1.561  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.180   0.958  -1.923  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.015   0.127  -2.114  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.764   0.416  -1.942  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.106   1.620  -1.511  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.325   1.605  -0.264  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.134   0.782  -0.045  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.212  -0.688  -0.047  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.852  -1.339   0.256  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.297  -0.969   1.583  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.972  -1.610   1.913  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.969  -1.173   0.921  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.208  -0.337   0.016  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.653  -1.676   0.924  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.325  -1.283  -0.006  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.399  -0.472   0.635  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.562  -0.274   0.035  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.722  -0.906  -1.289  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.054  -0.689  -1.928  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.664   0.626  -1.497  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.906   0.554  -0.048  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.656  -0.660   0.395  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.544   0.585   0.637  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.929   0.509   2.051  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.194   1.411   2.056  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.417   1.805   0.632  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.684   2.346   0.208  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.985   3.597   1.050  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.856   1.493   0.090  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.004   1.816   0.660  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.256   1.021   0.604  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.121  -0.289  -0.093  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.370   1.817  -0.044  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.019   2.215  -1.463  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.661   3.092   0.701  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.289  -2.316  -1.210  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.071  -3.092  -0.200  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.437  -3.058  -2.532  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.026  -4.473  -2.337  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.802  -4.701  -1.547  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.892  -5.987  -0.962  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.505  -3.748  -0.449  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.802  -2.344  -0.923  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.144  -2.252  -2.176  0.00  0.00           O+0
HETATM   51  H   UNK     0       9.548  -1.708   2.291  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.872  -0.069   2.406  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.359  -0.661   0.792  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.436  -0.711   2.994  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.702  -0.333   1.273  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.285   1.468   3.407  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.187   3.339   2.244  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.450   1.166   0.376  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.114   2.770   0.853  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.296   3.994  -0.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.609   3.072  -2.307  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.958   0.413  -1.290  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.754   0.941  -2.942  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.214  -0.929  -2.463  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.060  -0.426  -2.232  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.310   1.831  -2.349  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.683   2.574  -1.564  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.063   1.390   0.613  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.044   2.693   0.020  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.703   1.152   0.965  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.332   1.156  -0.776  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.914  -1.017   0.727  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.546  -1.079  -1.019  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.048  -2.448   0.188  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.232  -1.107  -0.621  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.089   0.145   1.549  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.030  -1.070   2.408  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.692  -1.207   2.931  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.050  -2.719   1.970  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.208  -0.528  -0.674  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.247  -0.017   1.631  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.976  -0.364  -1.962  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.903  -0.599  -3.030  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.681  -1.565  -1.766  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.915   1.416  -1.720  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.623   0.787  -2.041  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.437  -0.428   1.158  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.149  -1.225  -0.443  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.976  -1.364   0.892  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.219   1.698   0.485  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.166   0.920   2.759  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.154  -0.497   2.445  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.029   0.945   2.570  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.906   2.296   2.694  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.618   2.586   0.414  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.511   2.798  -0.830  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.625   4.313   0.507  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.991   4.121   1.163  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.313   3.348   2.061  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.819   0.576  -0.475  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.069   2.745   1.231  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.573   0.827   1.651  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.674  -1.094   0.515  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.587  -0.231  -1.072  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.155  -0.650  -0.364  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.271   1.205  -0.068  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.796   2.950  -1.783  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.050   2.757  -1.529  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.072   1.374  -2.173  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.236   3.105   1.731  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.179   3.977   0.191  0.00  0.00           H+0
HETATM  112  H   UNK     0     -12.738   3.329   0.727  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.022  -2.731   0.831  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.135  -3.076  -0.520  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.797  -4.169  -0.170  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.457  -3.018  -2.930  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.741  -2.567  -3.248  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.934  -5.052  -1.993  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.847  -4.898  -3.371  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.092  -4.783  -2.234  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.772  -6.402  -1.156  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.619  -3.769  -0.303  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.919  -3.981   0.535  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.791  -1.942  -1.995  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56                                                  
CONECT    4    3    5   57                                                  
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   60                                                  
CONECT    7    6    8   61                                                  
CONECT    8    7    9   62   63                                             
CONECT    9    8   10   64                                                  
CONECT   10    9   11   65                                                  
CONECT   11   10   12   66   67                                             
CONECT   12   11   13   68   69                                             
CONECT   13   12   14   70   71                                             
CONECT   14   13   15   72   73                                             
CONECT   15   14   16   74   75                                             
CONECT   16   15   17   76   77                                             
CONECT   17   16   18   78   79                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   49   80                                             
CONECT   22   21   23   81                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   42   82                                             
CONECT   25   24   26   83   84                                             
CONECT   26   25   27   85   86                                             
CONECT   27   26   28   29   32                                             
CONECT   28   27   87   88   89                                             
CONECT   29   27   30   23   90                                             
CONECT   30   29   31   91   92                                             
CONECT   31   30   32   93   94                                             
CONECT   32   31   33   27   95                                             
CONECT   33   32   34   35   96                                             
CONECT   34   33   97   98   99                                             
CONECT   35   33   36  100                                                  
CONECT   36   35   37  101                                                  
CONECT   37   36   38   39  102                                             
CONECT   38   37  103  104  105                                             
CONECT   39   37   40   41  106                                             
CONECT   40   39  107  108  109                                             
CONECT   41   39  110  111  112                                             
CONECT   42   24   43   44   49                                             
CONECT   43   42  113  114  115                                             
CONECT   44   42   45  116  117                                             
CONECT   45   44   46  118  119                                             
CONECT   46   45   47   48  120                                             
CONECT   47   46  121                                                       
CONECT   48   46   49  122  123                                             
CONECT   49   48   50   21   42                                             
CONECT   50   49  124                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   41                                                            
CONECT  112   41                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   45                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   50                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  254    0
END
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3D PDB for NP0013520 (Erinarol C)

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SMILES for NP0013520 (Erinarol C)
[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(=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])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([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]
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INCHI for NP0013520 (Erinarol C)
InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h9-10,12-13,15-16,24-25,32,34-37,39-42,47,49H,8,11,14,17-23,26-31,33H2,1-7H3/b10-9-,13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-8-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidGenerator
Chemical FormulaC46H74O4
Average Mass691.0940 Da
Monoisotopic Mass690.55871 Da
IUPAC Name(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[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/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h9-10,12-13,15-16,24-25,32,34-37,39-42,47,49H,8,11,14,17-23,26-31,33H2,1-7H3/b10-9-,13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1
InChI KeyXZUZJKFYUFSQNX-DMKUNACRSA-N
Experimental Spectra
Not Available
Predicted Spectra
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
logP9.18ALOGPS
logP11.61ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)13.27ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity215.12 m³·mol⁻¹ChemAxon
Polarizability86.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006811  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58133363  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118719398  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References