NP-MRD: Showing NP-Card for 13,19-didesmethylspirolide C (NP0032274)

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Record Information

Version

2.0

Created at

2021-06-19 23:07:09 UTC

Updated at

2021-06-30 00:01:21 UTC

NP-MRD ID

NP0032274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,19-didesmethylspirolide C

Provided By

JEOL Database JEOL Logo

Description

13,19-didesmethylspirolide C is found in Alexandrium ostenfeldii. 13,19-didesmethylspirolide C was first documented in 2006 (MacKinnon, S. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101073D          

108114  0  0  0  0            999 V2000
   -4.7251    4.1918   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    3.5589   -2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    2.5537   -1.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8805    3.2159    0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8395    2.2114    1.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4379    1.8303    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    2.3917    1.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    2.2009    1.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2456    3.0271    2.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7242    2.8238    3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    2.6842    3.9941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7586    3.7260    4.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.2344    3.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3249    0.8306    2.9503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6680    0.7576    3.7279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7055   -0.2945    4.8388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9156   -1.5673    4.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -2.5960    5.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1882   -2.4860    6.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -3.6614    7.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -4.0523    8.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -4.6062    6.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -5.7876    5.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -3.9459    5.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -1.7107    3.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -2.9342    3.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.6222    2.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8885   -1.0439    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -1.3945   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -1.7321   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.4765   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8358   -2.7359   -1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -0.3373   -1.4330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8076   -0.2994   -1.7975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2388   -1.3292   -2.8394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1251   -0.5253   -3.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4451    0.8302   -3.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2896    2.0034   -4.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6124    2.4242   -5.4932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1637    2.0325   -5.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4349    3.0391   -4.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    2.7246   -4.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6655    2.6131   -5.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1107    1.5711   -6.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6370    1.8384   -6.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5326    2.9868   -7.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    3.8295   -3.0633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2628    0.7839   -4.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    1.0008   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    4.0009   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    4.9184   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    1.8210   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    1.9840   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    4.0273    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    3.6826    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    1.3064    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    2.6772    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    2.5562    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    1.1452    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    4.0906    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    3.4598    3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    3.0874    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    1.7831    3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    2.7532    4.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    3.4549    5.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    3.8553    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    4.7036    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.5808    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.0076    4.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    0.5214    3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    1.7349    4.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -0.5505    5.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    0.1585    5.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -2.4958    6.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -1.5780    7.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -3.2019    8.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -4.8353    8.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   -4.4313    7.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -3.3309    4.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -3.7109    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -2.6991    2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.6012    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -1.0633    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -1.0580   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -2.7621   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -1.6388   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.4566    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -3.4118   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    0.6189   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -0.3944   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -0.3862   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -1.7245   -3.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.1812   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -0.9625   -4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -0.4726   -3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    1.7445   -4.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.8238   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    1.8433   -6.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    3.4900   -5.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    1.7695   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    3.5828   -5.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    2.3401   -5.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.5748   -5.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2342    0.9844   -7.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2760    4.7881   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  1  0  0  0  0
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 14 13  1  0  0  0  0
 22 20  1  0  0  0  0
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  7  8  1  0  0  0  0
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M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -4.7251    4.1918   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    3.5589   -2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    2.5537   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8395    2.2114    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    1.8303    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    2.3917    1.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8795   -5.7876    5.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101073D          

108114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0032274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]11O[C@]3(O[C@]([H])(C([H])([H])C3([H])[H])C([H])([H])[C@]([H])(O[H])\C(=C([H])/[C@]3([H])C(=C(C([H])([H])C([H])([H])[C@]33C(=NC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C2([H])[H])[C@@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19-/t27-,28-,30+,31+,33+,34-,35-,37+,39+,40-,41-/m0/s1

> <INCHI_KEY>
RJNGYXYCHGHJLS-XINNMGQHSA-N

> <FORMULA>
C41H59NO7

> <MOLECULAR_WEIGHT>
677.923

> <EXACT_MASS>
677.429153244

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.16062110715824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-[(1S,4S,7R,9S,10Z,12R,17R,19S,20R,29R,32R)-9,32-dihydroxy-10,13,19,20-tetramethyl-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-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
6.830834917000002

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78238908457

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.10103493233687

> <JCHEM_PKA_STRONGEST_BASIC>
8.38271806020507

> <JCHEM_POLAR_SURFACE_AREA>
106.81000000000002

> <JCHEM_REFRACTIVITY>
191.37299999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(1S,4S,7R,9S,10Z,12R,17R,19S,20R,29R,32R)-9,32-dihydroxy-10,13,19,20-tetramethyl-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-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -4.7251    4.1918   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0703    2.2009    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    3.0271    2.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7242    2.8238    3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1637    2.0325   -5.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6370    1.8384   -6.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0924    1.0008   -2.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3409    1.7445   -4.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.8238   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    1.8433   -6.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    3.4900   -5.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    1.7695   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    3.5828   -5.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    2.3401   -5.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.5748   -5.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    1.5839   -7.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    0.9844   -7.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    2.8373   -8.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    3.9720   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    4.7881   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 25  2  0
 39 38  1  0
 37 38  1  6
 37 48  1  0
 48 40  1  0
 20 21  1  0
  6  5  1  0
 19 18  1  0
  5  4  1  0
 18 24  1  0
  4  3  1  0
 33 31  1  0
  3  2  1  0
 17 16  1  0
  2 47  1  0
 25 27  1  0
 47 42  1  0
 42 41  1  0
 27 14  1  0
 14 15  1  1
 15 16  1  0
 37 49  1  0
 42 43  1  0
 41 40  1  0
 40 45  1  0
 45 44  1  0
 44 43  1  0
 24 22  1  0
  2  1  2  3
  6 14  1  0
 31 29  1  0
 14 13  1  0
 22 20  1  0
 13 11  1  0
 31 32  1  0
  7  8  1  0
 20 19  2  0
 11  9  1  0
  8  9  1  0
 49 34  1  0
 34 35  1  0
  6  7  2  0
 35 36  1  0
  9 10  1  0
 36 37  1  0
 11 12  1  0
 34 33  1  0
 17 18  1  0
 40 39  1  6
 29 28  2  0
 29 30  1  0
 25 26  1  0
 27 28  1  0
 22 23  2  0
 45 46  1  0
 19 75  1  0
 18 74  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 33 89  1  0
 33 90  1  0
 31 87  1  1
 32 88  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 27 82  1  6
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 34 91  1  1
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 39 98  1  0
 39 99  1  0
 38 96  1  0
 38 97  1  0
  5 56  1  0
  5 57  1  0
  4 54  1  0
  4 55  1  0
  3 52  1  0
  3 53  1  0
 47107  1  0
 47108  1  0
 42100  1  1
 45105  1  6
 44103  1  0
 44104  1  0
 43101  1  0
 43102  1  0
  1 50  1  0
  1 51  1  0
 13 68  1  0
 13 69  1  0
 11 64  1  1
  8 58  1  0
  8 59  1  0
  9 60  1  6
 10 61  1  0
 10 62  1  0
 10 63  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 28 83  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 46106  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      -4.725   4.192  -2.844  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.614   3.559  -2.429  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.648   2.554  -1.297  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.881   3.216   0.066  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.840   2.211   1.224  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.438   1.830   1.745  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.450   2.392   1.144  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.070   2.201   1.529  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.246   3.027   2.780  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.724   2.824   3.139  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.659   2.684   3.994  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.759   3.726   4.219  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.183   1.234   3.965  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.325   0.831   2.950  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.668   0.758   3.728  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.705  -0.295   4.839  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.916  -1.567   4.589  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.152  -2.596   5.691  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.188  -2.486   6.809  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.612  -3.661   7.052  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.610  -4.052   8.065  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.163  -4.606   6.074  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.880  -5.788   5.999  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.023  -3.946   5.249  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.141  -1.711   3.482  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.301  -2.934   3.194  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.028  -0.622   2.404  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.889  -1.044   1.222  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.491  -1.395  -0.022  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.534  -1.732  -1.063  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.044  -1.476  -0.485  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.836  -2.736  -1.116  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.677  -0.337  -1.433  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.808  -0.299  -1.798  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.239  -1.329  -2.839  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.125  -0.525  -3.769  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.445   0.830  -3.729  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.290   2.003  -4.206  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.612   2.424  -5.493  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.164   2.033  -5.237  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.435   3.039  -4.409  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.781   2.725  -4.023  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.666   2.613  -5.270  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.111   1.571  -6.239  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.637   1.838  -6.548  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.533   2.987  -7.399  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.264   3.829  -3.063  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.263   0.784  -4.539  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.092   1.001  -2.355  0.00  0.00           O+0
HETATM   50  H   UNK     0      -5.691   4.001  -2.387  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.695   4.918  -3.651  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.442   1.821  -1.492  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.715   1.984  -1.282  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.160   4.027   0.227  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.874   3.683   0.063  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.387   1.306   0.947  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.368   2.677   2.063  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.556   2.556   0.701  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.190   1.145   1.643  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.121   4.091   2.535  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.010   3.460   3.983  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.370   3.087   2.294  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.930   1.783   3.411  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.031   2.753   4.895  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.378   3.455   5.080  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.412   3.855   3.354  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.312   4.704   4.433  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.312   0.581   3.819  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.497   1.008   4.990  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.494   0.521   3.047  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.917   1.735   4.159  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.759  -0.551   5.014  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.349   0.159   5.772  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.176  -2.496   6.070  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.004  -1.578   7.364  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.326  -3.202   8.693  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.008  -4.835   8.718  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.297  -4.431   7.583  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.833  -3.331   4.097  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.905  -3.711   2.715  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.469  -2.699   2.523  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.983  -0.601   2.085  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.958  -1.063   1.432  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.457  -1.058  -1.922  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.415  -2.762  -1.414  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.553  -1.639  -0.673  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.356  -1.457   0.363  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.185  -3.412  -0.509  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.939   0.619  -0.968  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.265  -0.394  -2.357  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.423  -0.386  -0.894  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.379  -1.724  -3.394  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.759  -2.181  -2.392  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.172  -0.963  -4.771  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.136  -0.473  -3.349  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.341   1.744  -4.367  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.267   2.824  -3.479  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.034   1.843  -6.322  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.750   3.490  -5.698  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.777   1.770  -3.485  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.706   3.583  -5.782  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.691   2.340  -5.001  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.217   0.575  -5.792  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.707   1.584  -7.158  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.234   0.984  -7.106  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.109   2.837  -8.167  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.519   3.972  -2.268  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.276   4.788  -3.600  0.00  0.00           H+0
CONECT    1    2   50   51                                                  
CONECT    2    3   47    1                                                  
CONECT    3    4    2   52   53                                             
CONECT    4    5    3   54   55                                             
CONECT    5    6    4   56   57                                             
CONECT    6    5   14    7                                                  
CONECT    7    8    6                                                       
CONECT    8    7    9   58   59                                             
CONECT    9   11    8   10   60                                             
CONECT   10    9   61   62   63                                             
CONECT   11   13    9   12   64                                             
CONECT   12   11   65   66   67                                             
CONECT   13   14   11   68   69                                             
CONECT   14   27   15    6   13                                             
CONECT   15   14   16   70   71                                             
CONECT   16   17   15   72   73                                             
CONECT   17   25   16   18                                                  
CONECT   18   19   24   17   74                                             
CONECT   19   18   20   75                                                  
CONECT   20   21   22   19                                                  
CONECT   21   20   76   77   78                                             
CONECT   22   24   20   23                                                  
CONECT   23   22                                                            
CONECT   24   18   22                                                       
CONECT   25   17   27   26                                                  
CONECT   26   25   79   80   81                                             
CONECT   27   25   14   28   82                                             
CONECT   28   29   27   83                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   84   85   86                                             
CONECT   31   33   29   32   87                                             
CONECT   32   31   88                                                       
CONECT   33   31   34   89   90                                             
CONECT   34   49   35   33   91                                             
CONECT   35   34   36   92   93                                             
CONECT   36   35   37   94   95                                             
CONECT   37   38   48   49   36                                             
CONECT   38   39   37   96   97                                             
CONECT   39   38   40   98   99                                             
CONECT   40   48   41   45   39                                             
CONECT   41   42   40                                                       
CONECT   42   47   41   43  100                                             
CONECT   43   42   44  101  102                                             
CONECT   44   45   43  103  104                                             
CONECT   45   40   44   46  105                                             
CONECT   46   45  106                                                       
CONECT   47    2   42  107  108                                             
CONECT   48   37   40                                                       
CONECT   49   37   34                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  228    0
END

RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -4.7251    4.1918   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    3.5589   -2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    2.5537   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    3.2159    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    2.2114    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    1.8303    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    2.3917    1.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    2.2009    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    3.0271    2.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7242    2.8238    3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    2.6842    3.9941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7586    3.7260    4.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.2344    3.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    0.8306    2.9503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6680    0.7576    3.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -0.2945    4.8388 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

C₄₁H₅₉NO₇

Average Mass

677.9230 Da

Monoisotopic Mass

677.42915 Da

IUPAC Name

(5S)-5-[(1S,4S,7R,9S,10Z,12R,17R,19S,20R,29R,32R)-9,32-dihydroxy-10,13,19,20-tetramethyl-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-methyl-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]11O[C@]3(O[C@]([H])(C([H])([H])C3([H])[H])C([H])([H])[C@]([H])(O[H])\C(=C([H])/[C@]3([H])C(=C(C([H])([H])C([H])([H])[C@]33C(=NC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C2([H])[H])[C@@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19-/t27-,28-,30+,31+,33+,34-,35-,37+,39+,40-,41-/m0/s1

InChI Key

RJNGYXYCHGHJLS-XINNMGQHSA-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	MacKinnon, S. L., et al, J. Nat. Prod. 69, 984 (2006)

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	4.43	ALOGPS
logP	6.83	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.1	ChemAxon
pKa (Strongest Basic)	8.38	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	191.37 m³·mol⁻¹	ChemAxon
Polarizability	77.16 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

MacKinnon, S. L., et al. (2006). MacKinnon, S. L., et al, J. Nat. Prod. 69, 984 (2006) . J. Nat. Prod..

Showing NP-Card for 13,19-didesmethylspirolide C (NP0032274)

MOL for NP0032274 (13,19-didesmethylspirolide C )

3D MOL for NP0032274 (13,19-didesmethylspirolide C )

3D SDF for NP0032274 (13,19-didesmethylspirolide C )

3D-SDF for NP0032274 (13,19-didesmethylspirolide C )

PDB for NP0032274 (13,19-didesmethylspirolide C )

3D PDB for NP0032274 (13,19-didesmethylspirolide C )

SMILES for NP0032274 (13,19-didesmethylspirolide C )

INCHI for NP0032274 (13,19-didesmethylspirolide C )

Structure for NP0032274 (13,19-didesmethylspirolide C )

3D Structure for NP0032274 (13,19-didesmethylspirolide C )