Np mrd loader

Showing NP-Card for Halstoctaisaconolide A (NP0027029)

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Record Information
Version2.0
Created at2021-06-19 18:46:05 UTC
Updated at2021-06-29 23:52:55 UTC
NP-MRD IDNP0027029
Secondary Accession NumbersNone
Natural Product Identification
Common NameHalstoctaisaconolide A
Provided ByJEOL DatabaseJEOL Logo
Description Halstoctaisaconolide A is found in Streptomyces halstedii HC34. Halstoctaisaconolide A was first documented in 2004 (Tohyama, S., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0027029 (Halstoctaisaconolide A)


  Mrv1652306192120463D          

136137  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0027029 (Halstoctaisaconolide A)

     RDKit          3D

136137  0  0  0  0  0  0  0  0999 V2000
   -4.8010    4.8023   -8.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    3.8012   -7.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776    2.6926   -6.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177    1.8802   -8.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4203    2.5109   -4.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.2489   -5.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707    0.4351   -4.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.3680   -6.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -0.0364   -6.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    0.6227   -7.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -1.5592   -6.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -2.0585   -8.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -2.3559   -5.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -3.2796   -5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -3.7883   -5.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -3.9204   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -3.0680   -2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -3.9387   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -1.7363   -2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.9168   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    0.4759   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.2353   -2.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    1.2433   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    1.8186   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    2.3741    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    2.6509    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    1.9433    2.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    2.0975    4.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    3.0178    4.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    2.3210    5.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    1.0839    6.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    3.3134    6.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    3.8751    7.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    3.5932    5.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7492    0.6559    5.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    1.2548    4.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.3430    5.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -0.4171    6.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7578    0.3865    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4821   -0.2647    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.5830    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0361   -3.7314    2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -3.2035    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -4.1345   -0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4701    1.5395    4.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0027029 (Halstoctaisaconolide A)


  Mrv1652306192120463D          

136137  0  0  0  0            999 V2000
   -4.8010    4.8023   -8.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    3.8012   -7.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3776    2.6926   -6.9960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5177    1.8802   -8.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    1.7811   -5.7841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4203    2.5109   -4.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.2489   -5.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4707    0.4351   -4.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.3680   -6.9011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6983   -0.0364   -6.8190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0176    0.6227   -7.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -1.5592   -6.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0836   -2.0585   -8.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -2.3559   -5.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -3.2796   -5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -3.7883   -5.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0454   -3.9387   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -1.7363   -2.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8078   -0.9168   -1.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0027029

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12-,16-14-,28-19-,29-23+,33-21-,34-24-/t30-,31+,32+,35-,36-,37-,38+,40+,41-,42+,43-,45+,46+,48-/m0/s1

> <INCHI_KEY>
GQHNSYURZJAIPC-OMKAKKTQSA-N

> <FORMULA>
C48H76O12

> <MOLECULAR_WEIGHT>
845.124

> <EXACT_MASS>
844.533677887

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
94.26591542721272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2R,4E,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
6.037162530666664

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.759163591459494

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.741312097714472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847952049296066

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

> <JCHEM_REFRACTIVITY>
239.02920000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2R,4E,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0027029 (Halstoctaisaconolide A)

     RDKit          3D

136137  0  0  0  0  0  0  0  0999 V2000
   -4.8010    4.8023   -8.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0027029 (Halstoctaisaconolide A)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.801   4.802  -8.301  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.345   3.801  -7.246  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.378   2.693  -6.996  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.518   1.880  -8.161  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.056   1.781  -5.784  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.420   2.511  -4.480  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.599   1.249  -5.712  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.471   0.435  -4.537  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.187   0.368  -6.901  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.698  -0.036  -6.819  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.018   0.623  -7.909  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.431  -1.559  -6.949  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.084  -2.059  -8.119  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.887  -2.356  -5.756  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.191  -3.280  -5.060  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.170  -3.788  -5.461  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.724  -3.920  -3.784  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.629  -3.068  -2.854  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.045  -3.939  -1.659  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.947  -1.736  -2.423  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.808  -0.917  -1.443  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.245   0.476  -1.104  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.057   1.235  -2.304  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.174   1.243  -0.123  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.423   1.819  -0.794  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.414   2.374   0.548  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.330   2.651   1.861  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.016   1.943   2.916  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.832   2.098   4.236  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.888   3.018   4.960  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.602   2.321   5.436  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.864   1.084   6.295  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.222   3.313   6.251  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.250   3.875   7.243  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.647   3.593   5.821  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.542   2.386   6.095  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.986   2.818   6.349  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.887   1.596   6.489  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.749   0.656   5.277  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.502   1.255   4.086  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.248   0.343   5.018  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.788  -0.417   6.142  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.978  -0.503   3.732  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.842   0.270   2.436  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.758   0.387   1.646  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.760   1.330   0.469  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.482  -0.265   1.876  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.202  -1.583   1.813  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.218  -2.043   2.045  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.213  -2.669   1.522  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.036  -3.731   2.458  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.074  -3.204   0.085  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.321  -4.135  -0.201  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.005  -2.651  -0.929  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.703  -1.809  -1.930  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.786  -1.304  -2.846  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.365  -1.242  -2.244  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.240  -0.183  -2.849  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.655  -2.034  -1.846  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.470   1.540   4.944  0.00  0.00           O+0
HETATM   61  H   UNK     0      -5.760   5.253  -8.025  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.064   5.606  -8.398  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.908   4.331  -9.282  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.146   4.348  -6.318  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.398   3.369  -7.589  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.361   3.150  -6.830  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.910   2.425  -8.863  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.718   0.905  -5.841  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.716   3.319  -4.260  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.427   2.939  -4.536  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.418   1.818  -3.634  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.895   2.084  -5.613  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.168   1.015  -3.804  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.358   0.897  -7.842  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.827  -0.522  -6.904  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.229   0.334  -5.901  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.320   0.153  -8.712  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.359  -1.684  -7.125  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.092  -3.028  -8.037  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.889  -2.096  -5.419  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.469  -3.490  -6.468  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.929  -3.429  -4.759  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.179  -4.884  -5.446  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.867  -4.264  -3.188  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.263  -4.831  -4.079  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.552  -2.818  -3.394  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.465  -4.891  -2.001  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.819  -3.450  -1.060  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.197  -4.161  -1.007  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.815  -1.145  -3.332  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.805  -0.809  -1.885  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.915  -1.465  -0.501  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.265   0.357  -0.626  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.188   0.950  -2.671  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.500   0.524   0.636  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.011   1.033  -1.277  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.072   2.302  -0.054  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.171   2.571  -1.549  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.865   3.023  -0.136  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.708   3.494   2.153  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.767   1.216   2.616  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.449   1.482   4.892  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.430   3.439   5.817  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.624   3.882   4.340  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.024   2.022   4.555  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.315   0.279   5.706  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.065   0.694   6.723  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.535   1.315   7.130  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.984   4.465   6.395  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.640   3.875   4.762  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.169   1.839   6.970  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.047   3.427   7.258  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.344   3.439   5.519  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.928   1.912   6.622  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.613   1.053   7.403  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.258  -0.281   5.541  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.630   0.512   3.293  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.989   2.128   3.671  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.510   1.569   4.379  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.908  -0.754   5.906  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.768  -1.257   3.621  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.064  -1.085   3.897  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.724   0.834   2.146  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.733   1.812   0.327  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.018   2.123   0.610  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.523   0.797  -0.456  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.329   0.437   2.072  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.915  -1.204   2.143  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.285  -2.633   2.964  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.567  -2.657   1.210  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.243  -2.329   1.652  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.390  -4.340   2.048  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.030  -2.976  -0.775  0.00  0.00           H+0
HETATM  134  H   UNK     0       3.752  -1.780  -2.645  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.532  -1.510  -3.891  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.920  -0.223  -2.725  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1   64   65                                             
CONECT    3    5    2    4   66                                             
CONECT    4    3   67                                                       
CONECT    5    7    3    6   68                                             
CONECT    6    5   69   70   71                                             
CONECT    7    9    5    8   72                                             
CONECT    8    7   73                                                       
CONECT    9   10    7   74   75                                             
CONECT   10   12   11    9   76                                             
CONECT   11   10   77                                                       
CONECT   12   14   10   13   78                                             
CONECT   13   12   79                                                       
CONECT   14   15   12   80                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   81   82   83                                             
CONECT   17   18   15   84   85                                             
CONECT   18   20   17   19   86                                             
CONECT   19   18   87   88   89                                             
CONECT   20   21   59   18   90                                             
CONECT   21   22   20   91   92                                             
CONECT   22   24   21   23   93                                             
CONECT   23   22   94                                                       
CONECT   24   26   22   25   95                                             
CONECT   25   24   96   97   98                                             
CONECT   26   27   24   99                                                  
CONECT   27   26   28  100                                                  
CONECT   28   29   27  101                                                  
CONECT   29   30   28  102                                                  
CONECT   30   31   29  103  104                                             
CONECT   31   33   30   32  105                                             
CONECT   32   31  106  107  108                                             
CONECT   33   35   34   31                                                  
CONECT   34   33                                                            
CONECT   35   36   33  109  110                                             
CONECT   36   37   60   35  111                                             
CONECT   37   38   36  112  113                                             
CONECT   38   39   37  114  115                                             
CONECT   39   41   38   40  116                                             
CONECT   40   39  117  118  119                                             
CONECT   41   43   39   60   42                                             
CONECT   42   41  120                                                       
CONECT   43   41   44  121  122                                             
CONECT   44   45   43  123                                                  
CONECT   45   47   46   44                                                  
CONECT   46   45  124  125  126                                             
CONECT   47   48   45  127                                                  
CONECT   48   50   49   47                                                  
CONECT   49   48  128  129  130                                             
CONECT   50   48   51   52  131                                             
CONECT   51   50  132                                                       
CONECT   52   54   53   50                                                  
CONECT   53   52                                                            
CONECT   54   52   55  133                                                  
CONECT   55   56   54   57                                                  
CONECT   56   55  134  135  136                                             
CONECT   57   59   55   58                                                  
CONECT   58   57                                                            
CONECT   59   57   20                                                       
CONECT   60   41   36                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   25                                                            
CONECT   98   25                                                            
CONECT   99   26                                                            
CONECT  100   27                                                            
CONECT  101   28                                                            
CONECT  102   29                                                            
CONECT  103   30                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   32                                                            
CONECT  108   32                                                            
CONECT  109   35                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   40                                                            
CONECT  119   40                                                            
CONECT  120   42                                                            
CONECT  121   43                                                            
CONECT  122   43                                                            
CONECT  123   44                                                            
CONECT  124   46                                                            
CONECT  125   46                                                            
CONECT  126   46                                                            
CONECT  127   47                                                            
CONECT  128   49                                                            
CONECT  129   49                                                            
CONECT  130   49                                                            
CONECT  131   50                                                            
CONECT  132   51                                                            
CONECT  133   54                                                            
CONECT  134   56                                                            
CONECT  135   56                                                            
CONECT  136   56                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  274    0
END
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3D PDB for NP0027029 (Halstoctaisaconolide A)

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SMILES for NP0027029 (Halstoctaisaconolide A)
[H]O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C(=C([H])/C(=O)[C@]([H])(O[H])\C(=C(\[H])/C(=C([H])\C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0027029 (Halstoctaisaconolide A)
InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12-,16-14-,28-19-,29-23+,33-21-,34-24-/t30-,31+,32+,35-,36-,37-,38+,40+,41-,42+,43-,45+,46+,48-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC48H76O12
Average Mass845.1240 Da
Monoisotopic Mass844.53368 Da
IUPAC Name(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2R,4E,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
Traditional Name(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2R,4E,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
CAS Registry NumberNot Available
SMILES
[H]O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C(=C([H])/C(=O)[C@]([H])(O[H])\C(=C(\[H])/C(=C([H])\C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12-,16-14-,28-19-,29-23+,33-21-,34-24-/t30-,31+,32+,35-,36-,37-,38+,40+,41-,42+,43-,45+,46+,48-/m0/s1
InChI KeyGQHNSYURZJAIPC-OMKAKKTQSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces halstedii HC34JEOL database
    • Tohyama, S., et al, Tetrahedron 60, 3999 (2004)
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
logP3.96ALOGPS
logP6.04ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.74ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area211.28 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity239.03 m³·mol⁻¹ChemAxon
Polarizability94.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Tohyama, S., et al. (2004). Tohyama, S., et al, Tetrahedron 60, 3999 (2004). Tetrahedron.