NP-MRD: Showing NP-Card for Irpenigirin A (NP0020665)

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Record Information

Version

2.0

Created at

2021-01-06 06:03:18 UTC

Updated at

2021-07-15 17:34:16 UTC

NP-MRD ID

NP0020665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Irpenigirin A

Provided By

NPAtlas

Description

Irpenigirin A is found in Irpex lacteus. Based on a literature review very few articles have been published on Irpenigirin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

 94 93  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107533D          

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M  END
> <DATABASE_ID>
NP0020665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O6/c1-23(13-9-19-27(3,4)33)15-11-21-29(7,35)25(31)17-18-26(32)30(8,36)22-12-16-24(2)14-10-20-28(5,6)34/h15-16,25-26,31-36H,9-14,17-22H2,1-8H3/b23-15+,24-16+/t25-,26-,29+,30+/m0/s1

> <INCHI_KEY>
LVVVRYBRIUFULZ-XHARVQFDSA-N

> <FORMULA>
C30H58O6

> <MOLECULAR_WEIGHT>
514.788

> <EXACT_MASS>
514.423339588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
63.118993733494165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10R,11S,14S,15R,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,18-diene-2,10,11,14,15,23-hexol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.165970983999999

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.000554202118533

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.429374767490621

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9197123992628434

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
151.13120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10R,11S,14S,15R,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,18-diene-2,10,11,14,15,23-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 93  0  0  0  0  0  0  0  0999 V2000
   -7.1501    1.9995    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    0.9867    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846    0.7861    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.6059    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    2.4484    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    1.7179    0.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4463    0.7823    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    0.9947   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    2.8127   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6216    3.4885    0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    2.4417   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    1.3532   -1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    1.6221   -0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3022    2.7845   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    0.4988   -0.5695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9739   -0.7904   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.8336    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.2877   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409   -0.7943   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -0.6435   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5475   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -0.6036   -3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926   -0.3781   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295   -0.3186    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837   -0.1538    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409   -1.1771    1.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1294   -2.5634    2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693   -1.1929    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4145   -0.8662    3.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533    0.1502   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2008   -0.6074    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9883   -1.4725   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0254   -2.2238    0.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8098   -3.0863   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2941   -3.0799    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8352   -1.2935    0.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2255    1.7182    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795    2.1084    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646    2.9818    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    0.0119   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    0.9187    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    2.2844    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    3.1310    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    3.1110    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.3371    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -0.1216    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.2386    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.6248   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    3.6393   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    3.2418    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.3446   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    2.0969   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    0.3695   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    1.3566   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.8788    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.8283   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -0.6058    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -1.4419    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -1.3449   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    1.7190    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.0292   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    1.2314   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.9668   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -1.7517   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099   -0.6209   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    0.1995   -3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527   -1.5961   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.3288   -3.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908   -1.2971   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    0.4798   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   -1.2942    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    0.4998    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -0.1372    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    0.8811    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415   -2.7037    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067   -3.2548    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514   -2.9055    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891   -0.3187    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -2.1140    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6508   -1.1735    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7434   -0.7815    3.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871   -0.5531   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6294    0.7784   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8246    0.1369    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7323   -1.2693    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3353   -2.2047   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5119   -0.8289   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0790   -3.6070   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4023   -3.8114   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5409   -2.4772   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9236   -4.0023    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843   -3.3636    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2180   -2.5350    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0115   -0.5096    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  1
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  1
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
M  END

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      -7.150   2.000   1.246  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.400   0.987   0.459  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.085   0.786   0.571  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.309   1.606   1.526  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.270   2.448   0.904  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.183   1.718   0.129  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.446   0.782   1.019  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.796   0.995  -0.902  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.302   2.813  -0.457  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.622   3.489   0.536  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.531   2.442  -1.659  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.470   1.353  -1.572  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.590   1.622  -0.614  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.302   2.785  -1.009  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.600   0.499  -0.570  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.974  -0.790  -0.077  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.607   0.834   0.365  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.229   0.288  -1.906  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.241  -0.794  -1.969  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.424  -0.644  -1.104  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.652  -0.548  -1.599  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.761  -0.604  -3.092  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.893  -0.378  -0.752  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.529  -0.319   0.680  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.584  -0.154   1.694  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.641  -1.177   1.817  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.129  -2.563   2.102  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.569  -1.193   0.646  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.415  -0.866   3.004  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.153   0.150  -0.508  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.201  -0.607   0.311  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.988  -1.472  -0.656  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.025  -2.224   0.148  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.810  -3.086  -0.820  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.294  -3.080   1.175  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.835  -1.294   0.784  0.00  0.00           O+0
HETATM   37  H   UNK     0      -7.226   1.718   2.318  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.180   2.108   0.860  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.665   2.982   1.082  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.643   0.012  -0.047  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.963   0.919   2.329  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.037   2.284   2.079  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.813   3.131   1.635  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.763   3.111   0.140  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.150   0.337   1.772  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.105  -0.122   0.441  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.641   1.239   1.621  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.306   1.625  -1.479  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.029   3.639  -0.848  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.808   3.242   1.449  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.082   3.345  -2.177  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.295   2.097  -2.432  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.017   0.370  -1.524  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.982   1.357  -2.604  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.252   1.879   0.423  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.388   2.828  -1.991  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.344  -0.606   0.805  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.816  -1.442   0.273  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.470  -1.345  -0.888  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.937   1.719   0.120  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.401  -0.029  -2.608  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.671   1.231  -2.288  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.516  -0.967  -3.038  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.723  -1.752  -1.663  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.310  -0.621  -0.031  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.113   0.200  -3.544  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.553  -1.596  -3.502  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.797  -0.329  -3.363  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.491  -1.297  -0.975  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.487   0.480  -1.130  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.994  -1.294   0.909  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.741   0.500   0.769  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.047  -0.137   2.703  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.046   0.881   1.679  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.841  -2.704   3.163  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.007  -3.255   1.950  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.351  -2.906   1.388  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.389  -0.319   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.400  -2.114   0.042  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.651  -1.174   0.986  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.743  -0.782   3.720  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.487  -0.553  -1.043  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.629   0.778  -1.276  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.825   0.137   0.805  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.732  -1.269   1.048  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.335  -2.205  -1.167  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.512  -0.829  -1.418  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.079  -3.607  -1.466  0.00  0.00           H+0
HETATM   89  H   UNK     0     -11.402  -3.811  -0.202  0.00  0.00           H+0
HETATM   90  H   UNK     0     -11.541  -2.477  -1.365  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.924  -4.002   1.297  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.284  -3.364   0.835  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.218  -2.535   2.151  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.011  -0.510   0.206  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   30                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   41   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   45   46   47                                             
CONECT    8    6   48                                                       
CONECT    9    6   10   11   49                                             
CONECT   10    9   50                                                       
CONECT   11    9   12   51   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   14   15   55                                             
CONECT   14   13   56                                                       
CONECT   15   13   16   17   18                                             
CONECT   16   15   57   58   59                                             
CONECT   17   15   60                                                       
CONECT   18   15   19   61   62                                             
CONECT   19   18   20   63   64                                             
CONECT   20   19   21   65                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   66   67   68                                             
CONECT   23   21   24   69   70                                             
CONECT   24   23   25   71   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   75   76   77                                             
CONECT   28   26   78   79   80                                             
CONECT   29   26   81                                                       
CONECT   30    2   31   82   83                                             
CONECT   31   30   32   84   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   34   35   36                                             
CONECT   34   33   88   89   90                                             
CONECT   35   33   91   92   93                                             
CONECT   36   33   94                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  186    0
END

RDKit          3D

94 93  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 34 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₈O₆

Average Mass

514.7880 Da

Monoisotopic Mass

514.42334 Da

IUPAC Name

(6E,10R,11S,14S,15R,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,18-diene-2,10,11,14,15,23-hexol

Traditional Name

(6E,10R,11S,14S,15R,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,18-diene-2,10,11,14,15,23-hexol

CAS Registry Number

Not Available

SMILES

C\C(CCCC(C)(C)O)=C/CC[C@@](C)(O)[C@@H](O)CC[C@H](O)[C@](C)(O)CC\C=C(/C)CCCC(C)(C)O

InChI Identifier

InChI=1S/C30H58O6/c1-23(13-9-19-27(3,4)33)15-11-21-29(7,35)25(31)17-18-26(32)30(8,36)22-12-16-24(2)14-10-20-28(5,6)34/h15-16,25-26,31-36H,9-14,17-22H2,1-8H3/b23-15+,24-16+/t25-,26-,29+,30+/m0/s1

InChI Key

LVVVRYBRIUFULZ-XHARVQFDSA-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
Irpex lacteus	NPAtlas	31597038

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	3.91	ALOGPS
logP	4.17	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	151.13 m³·mol⁻¹	ChemAxon
Polarizability	63.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026358

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682809

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Irpenigirin A (NP0020665)

MOL for NP0020665 (Irpenigirin A)

3D MOL for NP0020665 (Irpenigirin A)

3D SDF for NP0020665 (Irpenigirin A)

3D-SDF for NP0020665 (Irpenigirin A)

PDB for NP0020665 (Irpenigirin A)

3D PDB for NP0020665 (Irpenigirin A)

SMILES for NP0020665 (Irpenigirin A)

INCHI for NP0020665 (Irpenigirin A)

Structure for NP0020665 (Irpenigirin A)

3D Structure for NP0020665 (Irpenigirin A)