Np mrd loader

Showing NP-Card for Spiroprorocentrimine (NP0025414)

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Record Information
Version1.0
Created at2021-06-19 17:32:55 UTC
Updated at2021-06-29 23:50:21 UTC
NP-MRD IDNP0025414
Secondary Accession NumbersNone
Natural Product Identification
Common NameSpiroprorocentrimine
Provided ByJEOL DatabaseJEOL Logo
Description Spiroprorocentrimine is found in Prorocentrum sp. It was first documented in 2001 (Lu, C.-K., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025414 (Spiroprorocentrimine)


  Mrv1652306192119323D          

126130  0  0  0  0            999 V2000
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M  CHG  2   7   1  57  -1
M  END
Download

3D MOL for NP0025414 (Spiroprorocentrimine)

     RDKit          3D

126130  0  0  0  0  0  0  0  0999 V2000
   -1.1525    1.6361    4.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    1.3240    4.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    1.4162    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.1416    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    1.3878    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    2.7976   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    3.1735   -0.0614 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1304    4.5098   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   7   1  57  -1
M  END
Download

3D SDF for NP0025414 (Spiroprorocentrimine)


  Mrv1652306192119323D          

126130  0  0  0  0            999 V2000
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    0.8181    0.0328    4.5484 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2692   -4.2470    1.9527 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8335   -4.6440    3.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.8989    1.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3020   -3.0326    1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -2.4520    0.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2200   -1.0313    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -0.0951   -0.2783 S   0  0  2  0  0  6  0  0  0  0  0  0
    4.0944    1.2247    0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -0.1654   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.7052    0.3337 O   0  5  0  0  0  1  0  0  0  0  0  0
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    2.0218    1.7390    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.0943    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6198    0.7273   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    2.4337    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    4.7595    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.4382   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5885    6.4582    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7405    4.7356    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2349    4.5009   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    2.7134   -4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    2.2144   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2027    0.2730   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.8414   -4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6599   -2.1801    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   7   1  57  -1
M  END
> <DATABASE_ID>
NP0025414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(O[H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C4=C([H])[C@]([H])(C([H])([H])C([H])([H])C([H])=C3[H])[C@]3(C(=[N+]([H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]1([H])O[S]([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H69NO13S/c1-24-8-7-11-35-42(27(4)15-17-43-35)16-14-28-20-29(42)9-5-6-10-33(54-36(47)23-32(46)22-31(45)21-28)37(48)25(2)19-34-41(56-57(51,52)53)39(50)38(49)40(55-34)26(3)18-30(44)13-12-24/h6,10,20,24-27,29-34,37-41,44-46,48-50H,5,7-9,11-19,21-23H2,1-4H3,(H,51,52,53)/b10-6-/t24-,25-,26-,27+,29+,30+,31-,32+,33+,34+,37+,38-,39-,40-,41-,42+/m1/s1

> <INCHI_KEY>
RRIPUBKPDQDGSF-BBJYNRCBSA-N

> <FORMULA>
C42H69NO13S

> <MOLECULAR_WEIGHT>
828.07

> <EXACT_MASS>
827.44896246

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.92939988872192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S,16R,17R,18R,19R,20S,21S,23R,24S,25S,29S,31R,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-20-(sulfooxy)-26,41-dioxa-6-azapentacyclo[23.9.4.2^{2,33}.1^{17,21}.0^{2,7}]hentetraconta-6,33,37-trien-6-ium

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.1001078920490124

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.73602368253762

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5986250886133684

> <JCHEM_PKA_STRONGEST_BASIC>
8.543342133029775

> <JCHEM_POLAR_SURFACE_AREA>
237.30999999999997

> <JCHEM_REFRACTIVITY>
223.62560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S,16R,17R,18R,19R,20S,21S,23R,24S,25S,29S,31R,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-20-(sulfooxy)-26,41-dioxa-6-azapentacyclo[23.9.4.2^{2,33}.1^{17,21}.0^{2,7}]hentetraconta-6,33,37-trien-6-ium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025414 (Spiroprorocentrimine)

     RDKit          3D

126130  0  0  0  0  0  0  0  0999 V2000
   -1.1525    1.6361    4.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    1.3240    4.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    1.4162    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.1416    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    1.3878    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    2.7976   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    3.1735   -0.0614 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1304    4.5098   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    5.5529   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    5.2088   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    5.4565    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    3.7462   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    3.3530   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    4.2116   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    4.2487   -2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    4.0413   -3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    3.6974   -2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.4424   -3.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    1.1813   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    0.0570   -3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -1.1872   -4.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -1.8533   -3.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -0.8917   -3.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   7   1  57  -1
M  END
Download

PDB for NP0025414 (Spiroprorocentrimine)

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      -1.153   1.636   4.760  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.154   1.324   4.025  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.064   1.416   2.502  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.195   1.142   1.676  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.979   1.388   0.175  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.311   2.798  -0.265  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.527   3.174  -0.061  0.00  0.00           N+1
HETATM    8  C   UNK     0       3.130   4.510  -0.136  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.160   5.553  -0.666  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.667   5.209  -0.470  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.277   5.457   0.998  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.347   3.746  -0.988  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.121   3.353  -0.663  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.167   4.212  -1.365  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.929   4.249  -2.848  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.706   4.041  -3.367  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.541   3.697  -2.573  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.222   2.442  -3.177  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.364   1.181  -3.309  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.158   0.057  -3.911  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.732  -1.187  -4.189  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.614  -1.853  -3.989  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.577  -0.892  -3.526  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.858  -1.078  -3.936  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.269  -2.035  -4.576  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.727   0.085  -3.525  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.165   0.871  -4.767  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.586   1.044  -4.752  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.497   2.254  -4.864  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.055   3.285  -3.866  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.336   3.727  -4.322  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.142   4.519  -3.716  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.557  -3.118  -3.071  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.268  -4.136  -3.664  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.172  -2.977  -1.569  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.229  -2.184  -0.794  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.242  -2.404  -1.300  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.006  -3.114  -0.164  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.225  -3.172   1.038  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.710  -4.188   1.948  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.065  -4.014   3.356  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.000  -5.369   4.083  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.366  -3.418   3.326  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.407  -1.880   3.299  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.749  -1.470   3.013  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.017  -1.254   4.646  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.818   0.033   4.548  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.269  -4.247   1.953  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.833  -4.644   3.203  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.869  -2.899   1.540  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.302  -3.033   1.549  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.367  -2.452   0.157  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.220  -1.031   0.212  0.00  0.00           O+0
HETATM   54  S   UNK     0       4.452  -0.095  -0.278  0.00  0.00           S+0
HETATM   55  O   UNK     0       4.094   1.225   0.257  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.364  -0.165  -1.728  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.622  -0.705   0.334  0.00  0.00           O-1
HETATM   58  H   UNK     0      -1.009   1.601   5.845  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.946   0.931   4.495  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.506   2.641   4.506  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.852   2.136   4.278  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.866   0.744   2.184  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.414   2.431   2.278  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.022   1.739   2.075  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.481   0.094   1.798  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.036   1.095  -0.087  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.620   0.727  -0.411  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.209   2.434   0.242  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.446   4.760   0.882  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.022   4.438  -0.767  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.372   5.713  -1.729  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.391   6.523  -0.206  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.096   5.931  -1.069  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.589   6.458   1.314  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.807   5.409   1.138  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.741   4.736   1.678  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.314   2.323  -0.987  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.310   3.359   0.415  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.175   5.234  -0.971  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.153   3.786  -1.144  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.578   4.101  -4.449  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.235   4.501  -2.839  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.563   2.713  -4.188  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.146   2.214  -2.634  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.484   1.394  -3.965  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.019   0.877  -2.335  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.203   0.273  -4.146  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.471  -1.841  -4.654  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.897  -2.189  -4.997  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.582  -0.327  -2.976  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.174   0.710  -2.815  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.922   0.322  -5.685  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.983   0.169  -4.926  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.418   2.130  -4.753  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.675   2.638  -5.877  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.217   2.821  -2.888  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.841   2.908  -4.524  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.841   4.874  -4.711  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.710   5.351  -3.280  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.568  -3.547  -3.080  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.193  -3.841  -3.643  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.184  -4.002  -1.172  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.212  -1.120  -1.046  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.057  -2.264   0.281  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.234  -2.570  -0.992  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.142  -1.339  -1.077  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.876  -2.485  -2.187  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.181  -4.145  -0.502  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.348  -5.143   1.543  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.707  -3.350   3.946  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.972  -5.863   4.139  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.309  -6.051   3.575  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.644  -5.236   5.111  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.937  -3.747   4.205  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.915  -3.828   2.468  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.227  -1.507   2.495  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.037  -1.961   2.226  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.591  -1.962   5.221  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.909  -1.069   5.255  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.159   0.251   5.571  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.738  -0.176   3.990  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.594  -5.008   1.231  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.782  -4.405   3.131  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.637  -2.150   2.308  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.660  -2.180   1.188  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.075  -2.716  -0.638  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    3   47    1   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    5    3   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5   12    7                                                  
CONECT    7    6    8   68                                                  
CONECT    8    7    9   69   70                                             
CONECT    9    8   10   71   72                                             
CONECT   10   12    9   11   73                                             
CONECT   11   10   74   75   76                                             
CONECT   12   17   13    6   10                                             
CONECT   13   12   14   77   78                                             
CONECT   14   13   15   79   80                                             
CONECT   15   14   16   32                                                  
CONECT   16   17   15   81                                                  
CONECT   17   18   12   16   82                                             
CONECT   18   19   17   83   84                                             
CONECT   19   20   18   85   86                                             
CONECT   20   21   19   87                                                  
CONECT   21   22   20   88                                                  
CONECT   22   21   23   33   89                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   90   91                                             
CONECT   27   26   29   28   92                                             
CONECT   28   27   93                                                       
CONECT   29   27   30   94   95                                             
CONECT   30   29   32   31   96                                             
CONECT   31   30   97                                                       
CONECT   32   30   15   98   99                                             
CONECT   33   34   35   22  100                                             
CONECT   34   33  101                                                       
CONECT   35   37   36   33  102                                             
CONECT   36   35  103  104  105                                             
CONECT   37   38   35  106  107                                             
CONECT   38   39   52   37  108                                             
CONECT   39   38   40                                                       
CONECT   40   48   41   39  109                                             
CONECT   41   43   42   40  110                                             
CONECT   42   41  111  112  113                                             
CONECT   43   41   44  114  115                                             
CONECT   44   46   45   43  116                                             
CONECT   45   44  117                                                       
CONECT   46   47   44  118  119                                             
CONECT   47   46    2  120  121                                             
CONECT   48   40   50   49  122                                             
CONECT   49   48  123                                                       
CONECT   50   52   48   51  124                                             
CONECT   51   50  125                                                       
CONECT   52   38   50   53  126                                             
CONECT   53   52   54                                                       
CONECT   54   53   57   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   52                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  260    0
END
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3D PDB for NP0025414 (Spiroprorocentrimine)

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SMILES for NP0025414 (Spiroprorocentrimine)
[H]O[C@]1([H])[C@@]([H])(O[H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C4=C([H])[C@]([H])(C([H])([H])C([H])([H])C([H])=C3[H])[C@]3(C(=[N+]([H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]1([H])O[S]([O-])(=O)=O
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INCHI for NP0025414 (Spiroprorocentrimine)
InChI=1S/C42H69NO13S/c1-24-8-7-11-35-42(27(4)15-17-43-35)16-14-28-20-29(42)9-5-6-10-33(54-36(47)23-32(46)22-31(45)21-28)37(48)25(2)19-34-41(56-57(51,52)53)39(50)38(49)40(55-34)26(3)18-30(44)13-12-24/h6,10,20,24-27,29-34,37-41,44-46,48-50H,5,7-9,11-19,21-23H2,1-4H3,(H,51,52,53)/b10-6-/t24-,25-,26-,27+,29+,30+,31-,32+,33+,34+,37+,38-,39-,40-,41-,42+/m1/s1
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SynonymsNot Available
Chemical FormulaC42H69NO13S
Average Mass828.0700 Da
Monoisotopic Mass827.44896 Da
IUPAC Name(1S,2S,3S,11R,14S,16R,17R,18R,19R,20S,21S,23R,24S,25S,29S,31R,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-20-(sulfooxy)-26,41-dioxa-6-azapentacyclo[23.9.4.2^{2,33}.1^{17,21}.0^{2,7}]hentetraconta-6,33,37-trien-6-ium
Traditional Name(1S,2S,3S,11R,14S,16R,17R,18R,19R,20S,21S,23R,24S,25S,29S,31R,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-20-(sulfooxy)-26,41-dioxa-6-azapentacyclo[23.9.4.2^{2,33}.1^{17,21}.0^{2,7}]hentetraconta-6,33,37-trien-6-ium
CAS Registry NumberNot Available
SMILES
[H]O[C@]1([H])[C@@]([H])(O[H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C4=C([H])[C@]([H])(C([H])([H])C([H])([H])C([H])=C3[H])[C@]3(C(=[N+]([H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]1([H])O[S]([O-])(=O)=O
InChI Identifier
InChI=1S/C42H69NO13S/c1-24-8-7-11-35-42(27(4)15-17-43-35)16-14-28-20-29(42)9-5-6-10-33(54-36(47)23-32(46)22-31(45)21-28)37(48)25(2)19-34-41(56-57(51,52)53)39(50)38(49)40(55-34)26(3)18-30(44)13-12-24/h6,10,20,24-27,29-34,37-41,44-46,48-50H,5,7-9,11-19,21-23H2,1-4H3,(H,51,52,53)/b10-6-/t24-,25-,26-,27+,29+,30+,31-,32+,33+,34+,37+,38-,39-,40-,41-,42+/m1/s1
InChI KeyRRIPUBKPDQDGSF-BBJYNRCBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Prorocentrum sp.JEOL database
    • Lu, C.-K., et al, Tetrahedron Letts. 42, 1713 (2001)
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
logP1.49ALOGPS
logP2.1ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
pKa (Strongest Basic)8.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area237.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity223.63 m³·mol⁻¹ChemAxon
Polarizability87.93 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Lu, C.-K., et al. (2001). Lu, C.-K., et al, Tetrahedron Letts. 42, 1713 (2001). Tetrahedron Lett.