NP-MRD: Showing NP-Card for tamulamide B (NP0035181)

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Record Information

Version

2.0

Created at

2021-06-20 18:41:57 UTC

Updated at

2021-06-30 00:06:01 UTC

NP-MRD ID

NP0035181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tamulamide B

Provided By

JEOL Database JEOL Logo

Description

Tamulamide B belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. tamulamide B is found in Karenia brevis. tamulamide B was first documented in 2010 (PMID: 20218657). Based on a literature review very few articles have been published on Tamulamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120413D          

 88 94  0  0  0  0            999 V2000
   -3.1212  -10.6820   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8739   -8.7785   -3.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1523   -7.2706   -3.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -6.6141   -2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
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    1.1981    4.2262    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    3.9539    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    5.9607    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 71  1  0
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 45 88  1  0
M  END


  Mrv1652306202120413D          

 88 94  0  0  0  0            999 V2000
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   -3.5997  -10.0221   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -9.9664   -1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -9.4388   -2.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -8.7785   -3.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1523   -7.2706   -3.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -6.6141   -2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -5.1901   -2.7077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7939   -4.5060   -2.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9785   -2.9791   -2.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2199   -2.3646   -3.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.4481   -1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0590    1.6214    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7897    2.3896    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])O[C@]5([H])C([H])([H])[C@]6([H])O[C@]7([H])C([H])=C([H])[C@]([H])(O[C@@]7([H])C([H])=C([H])[C@@]6([H])O[C@@]5([H])C([H])=C([H])[C@@]4([H])O[C@@]3(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]1([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H43NO10/c1-19(37)35-18-32-21(38)14-27-31(43-32)17-34(2)33(44-27)16-30-26(45-34)12-11-25-29(42-30)15-28-24(40-25)10-9-22-23(41-28)8-7-20(39-22)6-4-3-5-13-36/h3-13,20-33,38H,14-18H2,1-2H3,(H,35,37)/b5-3+,6-4+/t20-,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+/m1/s1

> <INCHI_KEY>
CPSGTWUSXJPPFV-WBUGLCRUSA-N

> <FORMULA>
C34H43NO10

> <MOLECULAR_WEIGHT>
625.715

> <EXACT_MASS>
625.288696589

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64024419100477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(1R,3S,5R,7S,9R,10S,12R,14S,16R,19S,21R,24S,26R,29R,31S)-9-hydroxy-14-methyl-26-[(1E,3E)-5-oxopenta-1,3-dien-1-yl]-2,6,11,15,20,25,30-heptaoxaheptacyclo[17.13.0.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,31}.0^{24,29}]dotriaconta-17,22,27-trien-10-yl]methyl}acetamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
0.4983388786666671

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.53974226587858

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.05166443148726

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4913678040368916

> <JCHEM_POLAR_SURFACE_AREA>
131.01000000000002

> <JCHEM_REFRACTIVITY>
165.15649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(1R,3S,5R,7S,9R,10S,12R,14S,16R,19S,21R,24S,26R,29R,31S)-9-hydroxy-14-methyl-26-[(1E,3E)-5-oxopenta-1,3-dien-1-yl]-2,6,11,15,20,25,30-heptaoxaheptacyclo[17.13.0.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,31}.0^{24,29}]dotriaconta-17,22,27-trien-10-yl]methyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
   -3.1212  -10.6820   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997  -10.0221   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -9.9664   -1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -9.4388   -2.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -8.7785   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -7.2706   -3.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -6.6141   -2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -5.1901   -2.7077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7939   -4.5060   -2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -2.9791   -2.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2199   -2.3646   -3.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.4481   -1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -1.0455   -1.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5195   -0.7439   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.3885   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    1.6214    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7897    2.3896    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    3.6945    1.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2357    4.4081    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    5.5565    2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    6.3868    2.9463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9958    7.3592    3.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    8.3712    3.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1019    9.2202    5.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    8.9996    6.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    9.8648    7.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    9.6305    8.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   10.5455    9.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   10.3524   10.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    7.7672    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    6.4801    3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    5.5591    3.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8740    4.8019    2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    3.5551    1.9685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0375    2.6905    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    1.3563    0.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2165    0.7199   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.6928   -0.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3251   -1.2740   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -2.7543   -1.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3592   -3.3388   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -4.7656   -1.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5409   -5.4104   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -6.9273   -2.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5576   -7.5167   -2.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -9.9562    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732  -11.5272    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991  -11.0540   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -9.4266   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -8.9326   -3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -9.2812   -3.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597   -6.9164   -4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -4.8894   -3.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -4.9322   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -4.7377   -3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -2.5712   -4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -2.7482   -4.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -1.2763   -3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.4676   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -1.5202   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.4520    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    2.1786   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    4.2262    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    3.9539    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    5.9607    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    6.9091    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    9.0166    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   10.0912    5.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    8.1312    6.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   10.7289    7.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    8.7865    8.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   11.4059    9.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    8.4146    4.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    6.0768    3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    4.9047    4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    3.0465    2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    3.2402    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    2.5143    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    0.7661    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -1.1294    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -0.7271   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -1.1265   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -3.2271   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1345   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -5.1594   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -5.0048   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -7.2853   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576   -8.4478   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 13 12  1  0
 32 31  1  0
 21 22  1  0
 22 23  1  0
 23 30  1  0
 30 31  2  0
 38 39  1  0
 23 24  1  0
 39 40  1  0
 24 25  2  0
  8  7  1  0
 25 26  1  0
 42 43  1  0
 26 27  2  0
 43 44  1  0
 27 28  1  0
 44  6  1  0
 25 69  1  0
  6  7  1  0
 27 71  1  0
 36 16  1  0
 23 67  1  6
 10 12  1  0
 21 66  1  6
 10 40  1  0
 18 63  1  6
 16 15  1  0
 16 62  1  6
 14 15  2  0
 13 59  1  6
 36 35  1  0
 10 11  1  6
 16 17  1  0
  8 53  1  6
 17 18  1  0
  6 52  1  6
 34 35  1  0
 42 84  1  1
 13 38  1  0
 40 83  1  1
 37 36  1  0
 36 79  1  1
 18 34  1  0
 34 76  1  1
 10  9  1  0
 32 75  1  1
 34 33  1  0
 24 68  1  0
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 26 70  1  0
 18 19  1  0
 28 29  2  0
 33 32  1  0
 28 72  1  0
 41 42  1  0
  6  5  1  0
 19 20  2  0
  5  4  1  0
 20 21  1  0
  4  2  1  0
 32 21  1  0
 44 87  1  1
  8  9  1  0
  2  1  1  0
  8 42  1  0
  2  3  2  0
 44 45  1  0
 13 14  1  0
 38 80  1  1
 14 60  1  0
 15 61  1  0
 39 81  1  0
 39 82  1  0
  9 54  1  0
  9 55  1  0
 43 85  1  0
 43 86  1  0
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 35 78  1  0
 19 64  1  0
 20 65  1  0
 30 73  1  0
 31 74  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
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  1 48  1  0
 45 88  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      -3.121 -10.682  -0.011  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.600 -10.022  -1.274  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.786  -9.966  -1.585  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.603  -9.439  -2.018  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.874  -8.778  -3.284  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.152  -7.271  -3.158  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.951  -6.614  -2.694  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.111  -5.190  -2.708  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.794  -4.506  -2.331  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.979  -2.979  -2.180  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.220  -2.365  -3.576  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.226  -2.448  -1.606  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.181  -1.046  -1.282  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.520  -0.744  -0.663  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.890   0.389  -0.045  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.059   1.621   0.184  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.790   2.390   1.151  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.234   3.695   1.367  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.236   4.408   2.236  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.060   5.556   2.910  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.806   6.387   2.946  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.996   7.359   3.985  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.021   8.371   3.972  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.102   9.220   5.214  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.929   9.000   6.250  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.994   9.865   7.406  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.824   9.630   8.431  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.850  10.546   9.588  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.600  10.352  10.536  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.401   7.767   3.877  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.613   6.480   3.558  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.469   5.559   3.235  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.874   4.802   2.093  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.182   3.555   1.968  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.038   2.691   1.041  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.367   1.356   0.708  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.216   0.720  -0.251  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.014  -0.693  -0.361  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.325  -1.274  -0.904  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.146  -2.754  -1.195  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.359  -3.339  -1.682  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.228  -4.766  -1.737  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.541  -5.410  -2.167  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.356  -6.927  -2.252  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.558  -7.517  -2.734  0.00  0.00           O+0
HETATM   46  H   UNK     0      -3.151  -9.956   0.806  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.773 -11.527   0.226  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.099 -11.054  -0.125  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.651  -9.427  -1.674  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.979  -8.933  -3.897  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.712  -9.281  -3.779  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.360  -6.916  -4.177  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.368  -4.889  -3.731  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.409  -4.932  -1.393  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.017  -4.738  -3.071  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.368  -2.571  -4.233  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.125  -2.748  -4.054  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.320  -1.276  -3.547  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.133  -0.468  -2.212  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.276  -1.520  -0.779  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.922   0.452   0.299  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.031   2.179  -0.762  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.198   4.226   0.407  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.226   3.954   2.277  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.911   5.961   3.456  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.733   6.909   1.982  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.150   9.017   3.102  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.550  10.091   5.232  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.587   8.131   6.235  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.333  10.729   7.417  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.502   8.787   8.472  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.162  11.406   9.550  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.253   8.415   4.066  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.620   6.077   3.518  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.335   4.905   4.107  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.136   3.046   2.942  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.260   3.240   0.115  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.023   2.514   1.493  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.333   0.766   1.634  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.859  -1.129   0.636  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.665  -0.727  -1.792  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.131  -1.127  -0.173  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.902  -3.227  -0.232  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.000  -5.135  -0.727  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.344  -5.159  -1.463  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.875  -5.005  -3.131  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.178  -7.285  -1.231  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.558  -8.448  -2.414  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   49                                                  
CONECT    5    6    4   50   51                                             
CONECT    6   44    7   52    5                                             
CONECT    7    8    6                                                       
CONECT    8    7   53    9   42                                             
CONECT    9   10    8   54   55                                             
CONECT   10   12   40   11    9                                             
CONECT   11   10   56   57   58                                             
CONECT   12   13   10                                                       
CONECT   13   12   59   38   14                                             
CONECT   14   15   13   60                                                  
CONECT   15   16   14   61                                                  
CONECT   16   36   15   62   17                                             
CONECT   17   16   18                                                       
CONECT   18   63   17   34   19                                             
CONECT   19   18   20   64                                                  
CONECT   20   19   21   65                                                  
CONECT   21   22   66   20   32                                             
CONECT   22   21   23                                                       
CONECT   23   22   30   24   67                                             
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   28   71                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28                                                            
CONECT   30   23   31   73                                                  
CONECT   31   32   30   74                                                  
CONECT   32   31   75   33   21                                             
CONECT   33   34   32                                                       
CONECT   34   35   18   76   33                                             
CONECT   35   36   34   77   78                                             
CONECT   36   16   35   37   79                                             
CONECT   37   38   36                                                       
CONECT   38   37   39   13   80                                             
CONECT   39   38   40   81   82                                             
CONECT   40   39   10   83   41                                             
CONECT   41   40   42                                                       
CONECT   42   43   84   41    8                                             
CONECT   43   42   44   85   86                                             
CONECT   44   43    6   87   45                                             
CONECT   45   44   88                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  188    0
END

RDKit          3D

88 94  0  0  0  0  0  0  0  0999 V2000
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 45 88  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₃NO₁₀

Average Mass

625.7150 Da

Monoisotopic Mass

625.28870 Da

IUPAC Name

N-{[(1R,3S,5R,7S,9R,10S,12R,14S,16R,19S,21R,24S,26R,29R,31S)-9-hydroxy-14-methyl-26-[(1E,3E)-5-oxopenta-1,3-dien-1-yl]-2,6,11,15,20,25,30-heptaoxaheptacyclo[17.13.0.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,31}.0^{24,29}]dotriaconta-17,22,27-trien-10-yl]methyl}acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])O[C@]5([H])C([H])([H])[C@]6([H])O[C@]7([H])C([H])=C([H])[C@]([H])(O[C@@]7([H])C([H])=C([H])[C@@]6([H])O[C@@]5([H])C([H])=C([H])[C@@]4([H])O[C@@]3(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]1([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])=O

InChI Identifier

InChI=1S/C34H43NO10/c1-19(37)35-18-32-21(38)14-27-31(43-32)17-34(2)33(44-27)16-30-26(45-34)12-11-25-29(42-30)15-28-24(40-25)10-9-22-23(41-28)8-7-20(39-22)6-4-3-5-13-36/h3-13,20-33,38H,14-18H2,1-2H3,(H,35,37)/b5-3+,6-4+/t20-,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+/m1/s1

InChI Key

CPSGTWUSXJPPFV-WBUGLCRUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₂Cl₂, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₂Cl₂, 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
Karenia brevis	JEOL database	Truxal, L. T., et al, J. Nat. Prod. 73, 536 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Monosaccharide
Oxane
Pyran
Alpha,beta-unsaturated aldehyde
Enal
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Alcohol
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.88	ALOGPS
logP	0.5	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.05	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	165.16 m³·mol⁻¹	ChemAxon
Polarizability	70.64 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24672656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46211327

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Truxal LT, Bourdelais AJ, Jacocks H, Abraham WM, Baden DG: Characterization of tamulamides A and B, polyethers isolated from the marine dinoflagellate Karenia brevis. J Nat Prod. 2010 Apr 23;73(4):536-40. doi: 10.1021/np900541w. [PubMed:20218657 ]
Truxal, L. T., et al. (2010). Truxal, L. T., et al, J. Nat. Prod. 73, 536 (2010). J. Nat. Prod..

Showing NP-Card for tamulamide B (NP0035181)

MOL for NP0035181 (tamulamide B)

3D MOL for NP0035181 (tamulamide B)

3D SDF for NP0035181 (tamulamide B)

3D-SDF for NP0035181 (tamulamide B)

PDB for NP0035181 (tamulamide B)

3D PDB for NP0035181 (tamulamide B)

SMILES for NP0035181 (tamulamide B)

INCHI for NP0035181 (tamulamide B)

Structure for NP0035181 (tamulamide B)

3D Structure for NP0035181 (tamulamide B)