NP-MRD: Showing NP-Card for Spirolide B (NP0025397)

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Record Information

Version

2.0

Created at

2021-06-19 17:32:08 UTC

Updated at

2021-06-29 23:50:20 UTC

NP-MRD ID

NP0025397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spirolide B

Provided By

JEOL Database JEOL Logo

Description

Spirolide B is found in Alexandrium ostenfeldii. Spirolide B was first documented in 2001 (Falk, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119323D          

113119  0  0  0  0            999 V2000
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    3.3557    1.3084    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    2.2161    1.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4379    1.7252    1.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2714    1.6418    0.8738 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119323D          

113119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C(=C([H])/[C@@]2([H])C(=C(C([H])([H])C([H])([H])[C@]22C(=NC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@@]4(O[C@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])C4([H])[H])C([H])([H])C3([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20-/t26-,28+,29-,31+,33+,34-,35-,36+,39-,40+,41+,42-/m1/s1

> <INCHI_KEY>
OAUJUGKOYSWZJH-ZXMFRDCTSA-N

> <FORMULA>
C42H63NO7

> <MOLECULAR_WEIGHT>
693.966

> <EXACT_MASS>
693.460453373

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.50465870448745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
6.9497368213333335

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.556472778313207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.116767914263193

> <JCHEM_PKA_STRONGEST_BASIC>
8.33614548986659

> <JCHEM_POLAR_SURFACE_AREA>
106.81000000000002

> <JCHEM_REFRACTIVITY>
195.21229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
    3.0609    1.4523   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.3084    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    2.2161    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.7252    1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    1.6418    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    1.3142    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2095    0.8786    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -0.6263    3.4912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4056   -1.4513    4.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.0806    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.0345    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    1.1115    0.5927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1907    2.4241    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0425    6.5066   -2.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2273   -0.8943   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -1.2842   -3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0996   -2.4496   -3.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8910   -3.8570   -1.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2759   -3.0591   -1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -3.8478   -0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5805   -3.8177   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -3.9149   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -3.0441    0.9376 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0657   -1.6786    0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.8996    1.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0737   -1.7209    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -2.9606    2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -3.3480    2.4274 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8996   -4.7931    2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.5437    3.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    0.3169    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -3.3112    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -5.2543   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -5.0107   -0.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4732   -4.7030    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    2.1886   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8232   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    2.3832    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    3.2084    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    0.7528    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.4303    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    0.8675    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    2.6074    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    1.4688    3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.1241    4.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -0.8265    3.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.2889    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.1844    5.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -2.5207    4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -2.0130    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -1.3255    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4434    2.7239    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3778    7.5109   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    2.4579   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8338   -2.2825   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.5949   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1196   -1.3436   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -1.7105   -4.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -3.6188   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -2.5161   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -4.2738   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -4.6162   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -2.8689   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -3.5583   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -4.9611    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -0.5460    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -2.0525    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -1.1085    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -2.7625    3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -3.7827    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -5.5127    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -4.9125    3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -5.0647    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -2.4290    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -0.0524   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.8618    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -5.7763    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -5.8735   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -5.8891   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -3.7893    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -5.5258    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -4.5843    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0
 21 19  1  0
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 16 17  1  0
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  2  1  2  3
 46 40  1  0
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 11  9  1  0
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 37 36  1  0
 40 41  1  0
 39 38  1  0
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 33 32  1  0
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  8  7  1  0
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 15 71  1  0
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 42101  1  0
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 32 90  1  0
 32 91  1  0
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 20 78  1  0
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 10 63  1  0
 10 64  1  0
 44102  1  0
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 44104  1  0
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 29 85  1  0
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 29 87  1  0
M  END

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       3.061   1.452  -1.115  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.356   1.308   0.189  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.745   2.216   1.234  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.438   1.725   1.867  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.271   1.642   0.874  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   1.314   1.513  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.076   1.256   2.801  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.209   0.879   3.615  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.471  -0.626   3.491  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.406  -1.451   4.216  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.587  -1.081   2.028  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.292  -0.035   1.167  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.369   1.111   0.593  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.191   2.424   0.603  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.499   3.608  -0.070  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.702   3.292  -1.320  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.183   4.502  -2.080  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.089   5.085  -1.495  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.043   6.507  -2.015  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.796   7.481  -1.130  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.442   6.765  -2.039  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.978   7.860  -2.078  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.123   5.581  -2.044  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.449   2.013  -1.694  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.582   1.636  -2.877  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.995   0.800  -0.923  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.162   0.263  -1.758  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.227  -0.894  -2.454  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.519  -1.284  -3.132  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.074  -1.872  -2.587  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.100  -2.450  -3.891  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.143  -2.983  -1.534  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.891  -3.857  -1.552  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.276  -3.059  -1.286  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.226  -3.848  -0.569  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.580  -3.818  -1.264  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.536  -3.915  -0.097  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.825  -3.044   0.938  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.066  -1.679   0.566  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.893  -0.900   1.436  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.074  -1.721   1.960  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.623  -2.961   2.735  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.173  -3.348   2.427  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.900  -4.793   2.857  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.324  -2.544   3.279  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.413   0.317   0.645  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.418  -3.311   0.748  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.637  -5.254  -0.449  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.861  -5.011  -0.546  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.473  -4.703   0.820  0.00  0.00           C+0
HETATM   51  H   UNK     0       2.341   2.189  -1.457  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.519   0.823  -1.872  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.481   2.383   2.031  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.571   3.208   0.796  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.577   0.753   2.350  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.181   2.430   2.668  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.496   0.868   0.137  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.194   2.607   0.375  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.099   1.469   3.377  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.982   1.124   4.659  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.430  -0.827   3.987  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.411  -1.289   3.788  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.364  -1.184   5.278  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.632  -2.521   4.149  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.166  -2.013   2.007  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.607  -1.325   1.600  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.125   0.396   1.737  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.799  -0.579   0.367  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.443   2.724   1.626  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.154   2.259   0.103  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.277   4.346  -0.296  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.827   4.080   0.657  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.052   4.266  -3.142  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.068   5.076  -0.399  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.986   4.545  -1.815  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.411   6.553  -3.046  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.853   7.204  -1.057  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.737   8.496  -1.536  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.378   7.511  -0.118  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.041   2.458  -3.237  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.200   1.287  -3.710  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.112   0.835  -2.601  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.213   0.035  -0.878  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.045   0.903  -1.756  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.834  -2.283  -2.811  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.336  -0.595  -2.892  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.401  -1.285  -4.220  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.120  -1.344  -2.511  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.995  -1.710  -4.515  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.020  -3.619  -1.709  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.249  -2.516  -0.550  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.754  -4.274  -2.559  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.719  -4.616  -1.999  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.721  -2.869  -1.797  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.535  -3.558  -0.364  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.608  -4.961   0.214  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.294  -0.546   2.279  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.687  -2.053   1.112  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.725  -1.109   2.595  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.734  -2.763   3.809  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.309  -3.783   2.494  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.536  -5.513   2.335  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.074  -4.912   3.933  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.852  -5.065   2.689  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.486  -2.429   2.784  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.958  -0.052  -0.236  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.151   0.862   1.248  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.932  -5.776   0.467  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.939  -5.874  -1.303  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.376  -5.889  -0.953  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.068  -3.789   1.264  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.286  -5.526   1.519  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.559  -4.584   0.741  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    3   46    1                                                  
CONECT    3    4    2   53   54                                             
CONECT    4    5    3   55   56                                             
CONECT    5    6    4   57   58                                             
CONECT    6    5    7   13                                                  
CONECT    7    8    6                                                       
CONECT    8    9    7   59   60                                             
CONECT    9   11    8   10   61                                             
CONECT   10    9   62   63   64                                             
CONECT   11    9   12   65   66                                             
CONECT   12   11   13   67   68                                             
CONECT   13   26   12   14    6                                             
CONECT   14   15   13   69   70                                             
CONECT   15   14   16   71   72                                             
CONECT   16   17   15   24                                                  
CONECT   17   18   16   23   73                                             
CONECT   18   19   17   74   75                                             
CONECT   19   21   18   20   76                                             
CONECT   20   19   77   78   79                                             
CONECT   21   23   19   22                                                  
CONECT   22   21                                                            
CONECT   23   21   17                                                       
CONECT   24   16   26   25                                                  
CONECT   25   24   80   81   82                                             
CONECT   26   27   13   24   83                                             
CONECT   27   26   28   84                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   85   86   87                                             
CONECT   30   32   28   31   88                                             
CONECT   31   30   89                                                       
CONECT   32   33   30   90   91                                             
CONECT   33   32   34   49   92                                             
CONECT   34   35   33                                                       
CONECT   35   48   34   36   47                                             
CONECT   36   37   35   93   94                                             
CONECT   37   38   36   95   96                                             
CONECT   38   37   39   43   47                                             
CONECT   39   40   38                                                       
CONECT   40   46   39   41   97                                             
CONECT   41   40   42   98   99                                             
CONECT   42   43   41  100  101                                             
CONECT   43   38   42   44   45                                             
CONECT   44   43  102  103  104                                             
CONECT   45   43  105                                                       
CONECT   46    2   40  106  107                                             
CONECT   47   35   38                                                       
CONECT   48   35   49  108  109                                             
CONECT   49   33   50   48  110                                             
CONECT   50   49  111  112  113                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  238    0
END

RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
    3.0609    1.4523   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.3084    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    2.2161    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.7252    1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    1.6418    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₃NO₇

Average Mass

693.9660 Da

Monoisotopic Mass

693.46045 Da

IUPAC Name

(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])\C(=C([H])/[C@@]2([H])C(=C(C([H])([H])C([H])([H])[C@]22C(=NC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@@]4(O[C@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])C4([H])[H])C([H])([H])C3([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20-/t26-,28+,29-,31+,33+,34-,35-,36+,39-,40+,41+,42-/m1/s1

InChI Key

OAUJUGKOYSWZJH-ZXMFRDCTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alexandrium ostenfeldii	JEOL database	Falk, M., et al, Tetrahedron 57, 8659 (2001)

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	4.78	ALOGPS
logP	6.95	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	8.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.81 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	195.21 m³·mol⁻¹	ChemAxon
Polarizability	78.5 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Falk, M., et al. (2001). Falk, M., et al, Tetrahedron 57, 8659 (2001). Tetrahedron.

Showing NP-Card for Spirolide B (NP0025397)

MOL for NP0025397 (Spirolide B)

3D MOL for NP0025397 (Spirolide B)

3D SDF for NP0025397 (Spirolide B)

3D-SDF for NP0025397 (Spirolide B)

PDB for NP0025397 (Spirolide B)

3D PDB for NP0025397 (Spirolide B)

SMILES for NP0025397 (Spirolide B)

INCHI for NP0025397 (Spirolide B)

Structure for NP0025397 (Spirolide B)

3D Structure for NP0025397 (Spirolide B)