NP-MRD: Showing NP-Card for Elansolid A3 (NP0010072)

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Record Information

Version

2.0

Created at

2021-01-05 19:42:41 UTC

Updated at

2021-07-15 17:05:04 UTC

NP-MRD ID

NP0010072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elansolid A3

Provided By

NPAtlas

Description

Elansolid A3 is found in Chitinophaga sancti. Elansolid A3 was first documented in 2011 (PMID: 21626585). Based on a literature review very few articles have been published on Elansolid A3.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121303D          

 91 93  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012121303D          

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M  END
> <DATABASE_ID>
NP0010072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/[H])[C@@]1([H])C(=C([H])[C@]2([H])[C@@]([H])([C@@]1([H])C([H])=C1C([H])=C([H])C(=O)C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O6/c1-24(14-20-34(41)42)13-19-33(40)26(3)32(39)12-10-8-7-9-11-29-25(2)21-31-35(36(4,5)23-37(31,6)43)30(29)22-27-15-17-28(38)18-16-27/h7-18,20-22,26,29-33,35,39-40,43H,19,23H2,1-6H3,(H,41,42)/b8-7+,11-9-,12-10-,20-14+,24-13+/t26-,29-,30-,31+,32+,33+,35+,37+/m0/s1

> <INCHI_KEY>
VFIKYXAGOXCBHD-SFRZROFGSA-N

> <FORMULA>
C37H48O6

> <MOLECULAR_WEIGHT>
588.785

> <EXACT_MASS>
588.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36992007156643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,7R,8R,9R,10Z,12E,14Z)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.179852770666668

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.323806432473042

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.641121475556203

> <JCHEM_PKA_STRONGEST_BASIC>
-0.530015034423969

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
182.16050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7R,8R,9R,10Z,12E,14Z)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
   -2.3020    3.1054    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    1.6894    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    1.3049    2.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -0.1240    2.7307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5536   -0.3927    1.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8797   -0.0354    0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5233    0.6698   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412    1.4341   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242    1.9346   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212    2.7584   -2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7071    3.2181   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6570    4.0010   -1.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4340    2.7315   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    1.8946    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.6378    0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1613    1.3000   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.0098   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.0589   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.2611   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -1.2377   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -1.6237   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -1.1189   -3.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4257   -0.8203   -3.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.0233   -2.9967 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8101    0.3461   -4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -0.3853   -2.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3922   -1.4826   -2.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -0.4162   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379   -0.8549   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -0.1708    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597    1.1194    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269   -0.7681    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324   -0.2063    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144   -0.8746    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2554   -0.3337    2.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6233   -2.1187    1.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -1.9033    1.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6926   -2.5673    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -2.6398    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -1.8144    3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -0.5316    3.7673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7394    0.4839    3.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -0.8178    5.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    3.2953    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    3.4597    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    3.7317    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    2.0087    3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -0.7776    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345   -0.0198    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -1.0766   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    0.5085   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    1.6469   -3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935    3.1073   -3.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    3.0532    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    1.6287    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -0.1077    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    2.0652   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.5722   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -0.4636   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.2532   -2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.6948   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -2.4157   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -1.9636   -3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -1.6481   -4.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    0.8926   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    0.9699   -4.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321    0.8264   -4.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -0.6347   -5.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    0.4820   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -2.3119   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.0926   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.6197   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459   -1.8134   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    1.8609    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518    1.6106    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    1.0010    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4989   -1.7478    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.7761    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2576   -2.7843    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873   -3.4693    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -1.9634    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -3.0159   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -2.2653    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -3.7062    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -2.7575    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -2.7063    3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3473   -1.6952    3.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067    0.1343    3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122    1.4846    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785    0.7171    5.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -1.7493    5.2749 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
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  5 37  1  0
 37 38  1  6
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  1
 15  2  1  0
 41  4  1  0
 14  8  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  6
  5 49  1  1
  6 50  1  6
  7 51  1  0
  9 52  1  0
 10 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  1
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 36 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.302   3.105   1.414  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.694   1.689   1.533  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.315   1.305   2.670  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.679  -0.124   2.731  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.554  -0.393   1.466  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.880  -0.035   0.262  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.523   0.670  -0.824  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.541   1.434  -1.012  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.824   1.935  -2.378  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.821   2.758  -2.662  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.707   3.218  -1.607  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.657   4.001  -1.864  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.434   2.732  -0.266  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.419   1.895   0.023  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.476   0.638   0.489  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.161   1.300  -0.798  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.075   1.010  -1.445  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.108   0.059  -1.010  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.994  -0.261  -1.679  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.943  -1.238  -1.193  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.015  -1.624  -1.784  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.450  -1.119  -3.072  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.426  -0.820  -3.958  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.482  -0.023  -2.997  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.810   0.346  -4.450  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.748  -0.385  -2.305  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.392  -1.483  -2.858  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.763  -0.416  -0.829  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.138  -0.855  -0.410  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.937  -0.171   0.375  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.460   1.119   0.882  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.227  -0.768   0.695  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.132  -0.206   1.465  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.414  -0.875   1.743  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.255  -0.334   2.468  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.623  -2.119   1.156  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.685  -1.903   1.743  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.693  -2.567   0.882  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.398  -2.640   1.710  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.253  -1.814   3.169  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.653  -0.532   3.767  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.739   0.484   3.979  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.061  -0.818   5.001  0.00  0.00           O+0
HETATM   44  H   UNK     0      -1.375   3.295   2.034  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.095   3.460   0.411  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.141   3.732   1.846  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.518   2.009   3.463  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.789  -0.778   2.727  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.535  -0.020   1.735  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.577  -1.077  -0.214  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.968   0.508  -1.851  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.220   1.647  -3.239  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.994   3.107  -3.693  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.080   3.053   0.552  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.296   1.629   1.077  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.780  -0.108   0.840  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.875   2.065  -1.194  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.946   1.572  -2.393  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.220  -0.464  -0.083  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.153   0.253  -2.593  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.723  -1.695  -0.209  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.605  -2.416  -1.275  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.052  -1.964  -3.619  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.188  -1.648  -4.444  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.058   0.893  -2.489  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.027   0.970  -4.891  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.832   0.826  -4.492  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.812  -0.635  -5.003  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.507   0.482  -2.591  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.867  -2.312  -2.834  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.077  -1.093  -0.311  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.663   0.620  -0.379  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.446  -1.813  -0.811  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.266   1.861   0.078  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.152   1.611   1.590  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.493   1.001   1.453  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.499  -1.748   0.290  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.930   0.776   1.904  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.258  -2.784   1.614  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.087  -3.469   1.441  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.584  -1.963   0.657  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.255  -3.016  -0.060  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.613  -2.265   1.052  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.643  -3.706   1.367  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.909  -2.757   2.730  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.903  -2.706   3.716  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.347  -1.695   3.137  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.707   0.134   3.579  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.512   1.485   3.518  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.878   0.717   5.066  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.319  -1.749   5.275  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   15                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   41   48                                             
CONECT    5    4    6   37   49                                             
CONECT    6    5    7   15   50                                             
CONECT    7    6    8   51                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   52                                                  
CONECT   10    9   11   53                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   54                                                  
CONECT   14   13    8   55                                                  
CONECT   15    6   16    2   56                                             
CONECT   16   15   17   57                                                  
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   24   63                                             
CONECT   23   22   64                                                       
CONECT   24   22   25   26   65                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   27   28   69                                             
CONECT   27   26   70                                                       
CONECT   28   26   29   71   72                                             
CONECT   29   28   30   73                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   74   75   76                                             
CONECT   32   30   33   77                                                  
CONECT   33   32   34   78                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   79                                                       
CONECT   37    5   38   39   40                                             
CONECT   38   37   80   81   82                                             
CONECT   39   37   83   84   85                                             
CONECT   40   37   41   86   87                                             
CONECT   41   40   42   43    4                                             
CONECT   42   41   88   89   90                                             
CONECT   43   41   91                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

RDKit          3D

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

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,7R,8R,9R,10Z)-15-[(1R,3AR,4R,5R,7ar)-1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoate	Generator

Chemical Formula

C₃₇H₄₈O₆

Average Mass

588.7850 Da

Monoisotopic Mass

588.34509 Da

IUPAC Name

(2E,4E,7R,8R,9R,10Z,12E,14Z)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid

Traditional Name

(2E,4E,7R,8R,9R,10Z,12E,14Z)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](O)C\C=C(/C)\C=C\C(O)=O)[C@H](O)\C=C/C=C/C=C\[C@@H]1[C@H](C=C2C=CC(=O)C=C2)[C@@H]2[C@@H](C=C1C)[C@](C)(O)CC2(C)C

InChI Identifier

InChI=1S/C37H48O6/c1-24(14-20-34(41)42)13-19-33(40)26(3)32(39)12-10-8-7-9-11-29-25(2)21-31-35(36(4,5)23-37(31,6)43)30(29)22-27-15-17-28(38)18-16-27/h7-18,20-22,26,29-33,35,39-40,43H,19,23H2,1-6H3,(H,41,42)/b8-7+,11-9-,12-10-,20-14+,24-13+/t26-,29-,30-,31+,32+,33+,35+,37+/m0/s1

InChI Key

VFIKYXAGOXCBHD-SFRZROFGSA-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
Chitinophaga sancti	NPAtlas	21626585

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	5.44	ALOGPS
logP	5.18	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	182.16 m³·mol⁻¹	ChemAxon
Polarizability	66.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011921

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53483389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jansen R, Gerth K, Steinmetz H, Reinecke S, Kessler W, Kirschning A, Muller R: Elansolid A3, a unique p-quinone methide antibiotic from Chitinophaga sancti. Chemistry. 2011 Jul 4;17(28):7739-44. doi: 10.1002/chem.201100457. Epub 2011 May 30. [PubMed:21626585 ]

Showing NP-Card for Elansolid A3 (NP0010072)

MOL for NP0010072 (Elansolid A3)

3D MOL for NP0010072 (Elansolid A3)

3D SDF for NP0010072 (Elansolid A3)

3D-SDF for NP0010072 (Elansolid A3)

PDB for NP0010072 (Elansolid A3)

3D PDB for NP0010072 (Elansolid A3)

SMILES for NP0010072 (Elansolid A3)

INCHI for NP0010072 (Elansolid A3)

Structure for NP0010072 (Elansolid A3)

3D Structure for NP0010072 (Elansolid A3)