NP-MRD: Showing NP-Card for spirolide H (NP0034577)

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Record Information

Version

2.0

Created at

2021-06-20 18:16:01 UTC

Updated at

2021-06-30 00:05:04 UTC

NP-MRD ID

NP0034577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spirolide H

Provided By

JEOL Database JEOL Logo

Description

spirolide H is found in Alexandrium ostenfeldii. spirolide H was first documented in 2009 (Roach, J. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120163D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202120163D          

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 45103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034577

> <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])(C([H])([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@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])C3([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H59NO6/c1-23-10-9-11-36-39(20-26(4)28(6)22-41-36)15-13-31(35-18-25(3)37(43)45-35)29(7)32(39)17-24(2)33(42)19-34-27(5)21-40(47-34)38(8,44)14-12-30(16-23)46-40/h17-18,26-28,30,32-35,42,44H,1,9-16,19-22H2,2-8H3/b24-17-/t26-,27+,28-,30-,32-,33-,34+,35-,38+,39+,40+/m0/s1

> <INCHI_KEY>
LRQVNENBFMEISH-PCRXDFDOSA-N

> <FORMULA>
C40H59NO6

> <MOLECULAR_WEIGHT>
649.913

> <EXACT_MASS>
649.434238624

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.17360119209826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-[(1R,3R,4R,6S,7Z,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1^{1,4}.0^{9,14}.0^{14,20}]hentriaconta-7,10,19-trien-11-yl]-3-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
7.014780344999998

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.760162867512527

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.024112006930547

> <JCHEM_PKA_STRONGEST_BASIC>
8.440770132772611

> <JCHEM_POLAR_SURFACE_AREA>
97.58000000000001

> <JCHEM_REFRACTIVITY>
186.83229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(1R,3R,4R,6S,7Z,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1^{1,4}.0^{9,14}.0^{14,20}]hentriaconta-7,10,19-trien-11-yl]-3-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -0.1734   -4.8148   -3.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9201   -1.1248   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3874    0.8454   -2.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    2.2423   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    2.9368   -3.0538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3567    2.4626   -4.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    2.7593   -1.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5951    3.9277   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.6939   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.2882   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5222   -2.9012    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1824   -1.7358    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.6367    1.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2995   -1.4567    3.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -2.6536   -0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -2.7200   -1.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4990   -2.8940   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862   -2.0735   -2.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.9033   -1.8704 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8407   -0.0271   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -0.0506   -2.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -3.8791   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -4.9606   -4.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -5.3368   -3.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -3.7670   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -3.6759   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.4751   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.5691   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3865    4.0059   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    3.0351   -4.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182    2.5928   -5.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.4039   -4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.8377   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    3.8229   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    3.9729   -2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    4.8864   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    3.4545   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    3.0606    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.2823    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    2.0628   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628   -0.1319   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.6917    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8067   -3.4709    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2773   -4.6045    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3760    2.4943    4.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6898    1.1985    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.8895    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.8182    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -2.7181    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660   -0.9727    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -2.5726    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539   -2.3257    3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -0.5731    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -1.3565    3.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.7920   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -3.9462   -3.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -2.6108   -3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -2.7250   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -1.7197   -3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -0.5964   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    0.8006   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.4322   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.3200   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -3.7685   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -4.8170   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  6
 14 15  1  0
  6  7  2  0
 36 35  1  0
 13 11  1  0
  7  8  1  0
 35 34  1  0
 11  9  1  0
  8  9  1  0
 34 38  1  0
 34 33  1  0
 41 40  1  0
 33 31  1  0
 36 44  1  0
 25 26  1  0
 44 43  1  0
 17 18  1  0
 43 42  1  0
 31 29  1  0
 42 41  1  0
 31 32  1  0
 38 37  1  0
 29 30  1  0
 41 47  1  0
 29 28  2  0
 27 28  1  0
 18 24  1  0
 36 37  1  1
 47  2  1  0
 14 27  1  0
  2  3  1  0
 24 22  1  0
 22 20  1  0
 20 19  2  0
 19 18  1  0
 15 16  1  0
 22 23  2  0
  3  4  1  0
 20 21  1  0
 16 17  1  0
 18 72  1  1
  4  5  1  0
  9 10  1  0
 17 25  2  0
 38 39  1  0
  5  6  1  0
 44 46  1  6
 25 27  1  0
 27 80  1  6
  2  1  2  3
 11 12  1  0
 14  6  1  0
 34 89  1  1
 40 36  1  0
 44 45  1  0
 38 92  1  1
 37 90  1  0
 37 91  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 43 99  1  0
 43100  1  0
 42 97  1  0
 42 98  1  0
 41 96  1  6
 47105  1  0
 47106  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  1 48  1  0
  1 49  1  0
 13 66  1  0
 13 67  1  0
 11 62  1  6
  8 56  1  0
  8 57  1  0
  9 58  1  6
 33 87  1  0
 33 88  1  0
 31 85  1  6
 26 77  1  0
 26 78  1  0
 26 79  1  0
 32 86  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 28 81  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 46104  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 45101  1  0
 45102  1  0
 45103  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.173  -4.815  -3.858  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.451  -4.026  -2.804  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.808  -3.365  -2.676  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.823  -1.835  -2.816  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.920  -1.125  -1.458  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.098   0.405  -1.527  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.387   0.845  -2.702  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.549   2.242  -3.026  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.183   2.937  -3.054  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.357   2.463  -4.257  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.390   2.759  -1.731  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.595   3.928  -1.571  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.335   2.694  -0.515  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.991   1.288  -0.209  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.416   1.570   0.329  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.172   0.337   0.812  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.346  -0.719   1.518  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.149  -1.858   2.137  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.522  -2.901   1.157  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.844  -3.045   1.095  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.676  -3.950   0.275  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.413  -2.087   2.049  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.601  -1.934   2.269  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.403  -1.395   2.644  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.989  -0.652   1.547  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.116  -1.734   2.143  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.197   0.542   0.950  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.802   1.395   2.161  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.400   1.905   2.517  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.523   2.611   3.850  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.655   1.902   1.662  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.233   3.208   1.753  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.733   0.881   2.065  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.400  -0.523   1.569  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.268  -0.441   0.133  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.093  -1.452  -0.482  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.182  -1.736   0.551  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.412  -1.637   1.858  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.300  -1.457   3.078  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.310  -2.654  -0.598  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.540  -2.720  -1.803  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.499  -2.894  -2.989  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.786  -2.074  -2.835  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.590  -0.903  -1.870  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.841  -0.027  -1.804  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.572  -0.051  -2.447  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.537  -3.879  -1.665  0.00  0.00           C+0
HETATM   48  H   UNK     0      -0.885  -4.961  -4.665  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.775  -5.337  -3.946  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.469  -3.767  -3.457  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.268  -3.676  -1.730  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.954  -1.475  -3.380  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.707  -1.569  -3.411  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.790  -1.530  -0.939  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.021  -1.358  -0.888  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.254   2.743  -2.358  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.013   2.313  -4.017  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.387   4.006  -3.206  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.571   3.035  -4.354  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.918   2.593  -5.189  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.090   1.404  -4.169  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.205   1.838  -1.764  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.184   3.823  -0.657  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.301   3.973  -2.406  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.068   4.886  -1.518  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.117   3.454  -0.647  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.799   3.061   0.363  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.354   2.282   1.163  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.034   2.063  -0.431  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.663  -0.132  -0.051  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.973   0.692   1.470  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.625  -2.301   2.990  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.807  -3.471   0.582  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.059  -4.583  -0.370  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.353  -3.375  -0.366  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.277  -4.604   0.914  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.658  -2.644   2.408  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.617  -1.371   3.046  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.359  -2.045   1.416  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.283   0.151   0.492  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.630   1.559   2.855  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.359   2.203   4.426  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.683   3.684   3.708  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.376   2.494   4.465  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.383   1.773   0.610  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.870   3.289   1.024  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.690   1.198   1.629  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.873   0.890   3.152  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.436  -0.818   1.983  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.648  -2.718   0.421  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.966  -0.973   0.555  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.852  -2.573   1.993  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.954  -2.326   3.204  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.940  -0.573   2.991  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.695  -1.357   3.985  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.970  -1.792  -1.905  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.788  -3.946  -3.102  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.985  -2.611  -3.916  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.588  -2.725  -2.466  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.093  -1.720  -3.827  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.729  -0.596  -1.514  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.700   0.801  -1.100  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.044   0.432  -2.779  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.082   0.320  -1.685  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.015  -3.769  -0.722  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.095  -4.817  -1.533  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2   47    3    1                                                  
CONECT    3    2    4   50   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    6   54   55                                             
CONECT    6    7    5   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   56   57                                             
CONECT    9   11    8   10   58                                             
CONECT   10    9   59   60   61                                             
CONECT   11   13    9   12   62                                             
CONECT   12   11   63   64   65                                             
CONECT   13   14   11   66   67                                             
CONECT   14   13   15   27    6                                             
CONECT   15   14   16   68   69                                             
CONECT   16   15   17   70   71                                             
CONECT   17   18   16   25                                                  
CONECT   18   17   24   19   72                                             
CONECT   19   20   18   73                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   74   75   76                                             
CONECT   22   24   20   23                                                  
CONECT   23   22                                                            
CONECT   24   18   22                                                       
CONECT   25   26   17   27                                                  
CONECT   26   25   77   78   79                                             
CONECT   27   28   14   25   80                                             
CONECT   28   29   27   81                                                  
CONECT   29   31   30   28                                                  
CONECT   30   29   82   83   84                                             
CONECT   31   33   29   32   85                                             
CONECT   32   31   86                                                       
CONECT   33   34   31   87   88                                             
CONECT   34   35   38   33   89                                             
CONECT   35   36   34                                                       
CONECT   36   35   44   37   40                                             
CONECT   37   38   36   90   91                                             
CONECT   38   34   37   39   92                                             
CONECT   39   38   93   94   95                                             
CONECT   40   41   36                                                       
CONECT   41   40   42   47   96                                             
CONECT   42   43   41   97   98                                             
CONECT   43   44   42   99  100                                             
CONECT   44   36   43   46   45                                             
CONECT   45   44  101  102  103                                             
CONECT   46   44  104                                                       
CONECT   47   41    2  105  106                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  222    0
END

RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -0.1734   -4.8148   -3.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -4.0258   -2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -3.3645   -2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.8354   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -1.1248   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    0.4052   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    0.8454   -2.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    2.2423   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    2.9368   -3.0538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3567    2.4626   -4.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    2.7593   -1.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5951    3.9277   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.6939   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.2882   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4161    1.5700    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    0.3365    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -0.7193    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485   -1.8578    2.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5222   -2.9012    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -3.0453    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764   -3.9498    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -2.0867    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005   -1.9341    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -1.3945    2.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.6517    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -1.7341    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.5419    0.9496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8024    1.3946    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    1.9045    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    2.6108    3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.9020    1.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₉NO₆

Average Mass

649.9130 Da

Monoisotopic Mass

649.43424 Da

IUPAC Name

(5S)-5-[(1R,3R,4R,6S,7Z,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1^{1,4}.0^{9,14}.0^{14,20}]hentriaconta-7,10,19-trien-11-yl]-3-methyl-2,5-dihydrofuran-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])(C([H])([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@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])C3([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H59NO6/c1-23-10-9-11-36-39(20-26(4)28(6)22-41-36)15-13-31(35-18-25(3)37(43)45-35)29(7)32(39)17-24(2)33(42)19-34-27(5)21-40(47-34)38(8,44)14-12-30(16-23)46-40/h17-18,26-28,30,32-35,42,44H,1,9-16,19-22H2,2-8H3/b24-17-/t26-,27+,28-,30-,32-,33-,34+,35-,38+,39+,40+/m0/s1

InChI Key

LRQVNENBFMEISH-PCRXDFDOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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	Roach, J. S., et al, J. Nat. Prod. 72, 1237 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.06	ALOGPS
logP	7.01	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.02	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.58 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	186.83 m³·mol⁻¹	ChemAxon
Polarizability	74.17 Å³	ChemAxon
Number of Rings	6	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

Roach, J. S., et al. (2009). Roach, J. S., et al, J. Nat. Prod. 72, 1237 (2009). J. Nat. Prod..

Showing NP-Card for spirolide H (NP0034577)

MOL for NP0034577 (spirolide H)

3D MOL for NP0034577 (spirolide H)

3D SDF for NP0034577 (spirolide H)

3D-SDF for NP0034577 (spirolide H)

PDB for NP0034577 (spirolide H)

3D PDB for NP0034577 (spirolide H)

SMILES for NP0034577 (spirolide H)

INCHI for NP0034577 (spirolide H)

Structure for NP0034577 (spirolide H)

3D Structure for NP0034577 (spirolide H)