NP-MRD: Showing NP-Card for Mycalamide A (NP0021073)

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Record Information

Version

2.0

Created at

2021-01-06 06:22:06 UTC

Updated at

2021-07-15 17:35:23 UTC

NP-MRD ID

NP0021073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycalamide A

Provided By

NPAtlas

Description

Mycalamide A is found in Candidatus Entotheonella, Mycale hentscheli and Stylinos n.sp.. Based on a literature review very few articles have been published on Mycalamide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107573D          

 76 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 17 12  1  0
 28 16  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
 11 45  1  0
 12 46  1  6
 14 47  1  0
 14 48  1  0
 16 49  1  1
 17 50  1  1
 19 51  1  6
 20 52  1  0
 20 53  1  0
 21 54  1  6
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  1
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END


  Mrv1652307042107573D          

 76 78  0  0  0  0            999 V2000
    6.0636   -2.3397   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -1.0907   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -0.5694   -1.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1230    0.0157    0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8759   -1.0353    1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -0.8282    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.9122    0.1134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6026    1.5014    1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.1839   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.3512   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.0706    0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.6251    0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7178   -1.7988    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -1.5201    2.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8526   -0.5964    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.3680    1.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9207    0.2038    0.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6110    0.3369   -0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -0.0153   -1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7390    1.2713   -0.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3876    2.2149   -2.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0411    2.5705   -2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    3.4938   -1.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8478    4.0425   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -1.0059   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7255   -0.5157    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -2.2327   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -1.5445    0.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2960   -1.9399    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -3.2740    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    0.6981    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    1.0532   -0.1002 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9340    2.3388   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   -0.0168   -1.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1193    0.5056   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0812   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912   -2.6176   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.1866   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -1.4300   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -0.2544    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -1.8320    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.3850    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    1.6881   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    2.1013    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.5000    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.9565   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.1058    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.4551    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.4384    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    1.2164    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.3456   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    1.0862   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.8064    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    1.7859   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.9339   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    4.2206   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    3.3595   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    5.0058   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    0.4523    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6157   -0.5545   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -1.2323    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499   -1.9169   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -2.7610   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -2.8926   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.3855    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -3.4662    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -3.6297    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -3.8945    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    1.3093    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    2.9281   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    2.1593   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    3.0300   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896   -0.5051   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.2462   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.5106   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077    0.4834   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  2  1  0  0  0  0
 17 12  1  0  0  0  0
 28 16  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  6  0  0  0
  8 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  6  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 19 51  1  6  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  6  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  6  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 69  1  1  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  1  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]2([H])[C@]([H])(OC([H])([H])O[C@]2([H])[C@@]([H])(OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(O[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22+,24-/m1/s1

> <INCHI_KEY>
IJASURGZDJYQGF-UBZSBTAVSA-N

> <FORMULA>
C24H41NO10

> <MOLECULAR_WEIGHT>
503.589

> <EXACT_MASS>
503.273046524

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.63291216784205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.3121688440000014

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.036083157788337

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.094890489524929

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9377126841361036

> <JCHEM_POLAR_SURFACE_AREA>
145.17000000000002

> <JCHEM_REFRACTIVITY>
122.41999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    6.0636   -2.3397   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -1.0907   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -0.5694   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.0157    0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8759   -1.0353    1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -0.8282    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.9122    0.1134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6026    1.5014    1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.1839   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.3512   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.0706    0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.6251    0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7178   -1.7988    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -1.5201    2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.5964    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.3680    1.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9207    0.2038    0.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6110    0.3369   -0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -0.0153   -1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7390    1.2713   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.2149   -2.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0411    2.5705   -2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    3.4938   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    4.0425   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -1.0059   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7255   -0.5157    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -2.2327   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -1.5445    0.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2960   -1.9399    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -3.2740    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    0.6981    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    1.0532   -0.1002 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9340    2.3388   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   -0.0168   -1.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1193    0.5056   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0812   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912   -2.6176   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.1866   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -1.4300   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -0.2544    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -1.8320    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.3850    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    1.6881   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    2.1013    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.5000    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.9565   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.1058    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.4551    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.4384    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    1.2164    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.3456   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    1.0862   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.8064    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    1.7859   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.9339   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    4.2206   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    3.3595   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    5.0058   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    0.4523    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6157   -0.5545   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -1.2323    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499   -1.9169   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -2.7610   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -2.8926   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.3855    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -3.4662    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -3.6297    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -3.8945    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    1.3093    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    2.9281   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    2.1593   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    3.0300   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896   -0.5051   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.2462   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.5106   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077    0.4834   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 17 12  1  0
 28 16  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
 11 45  1  0
 12 46  1  6
 14 47  1  0
 14 48  1  0
 16 49  1  1
 17 50  1  1
 19 51  1  6
 20 52  1  0
 20 53  1  0
 21 54  1  6
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  1
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.064  -2.340  -1.395  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.739  -1.091  -1.217  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.329  -0.569  -1.196  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.123   0.016   0.183  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.876  -1.035   1.023  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.582  -0.828   2.318  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.906   0.912   0.113  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.603   1.501   1.347  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.684   0.184  -0.356  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.631  -0.351  -1.487  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.530   0.071   0.469  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.667  -0.625   0.047  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.718  -1.799   0.805  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.879  -1.520   2.159  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.853  -0.596   2.439  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.693  -0.368   1.384  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.921   0.204   0.230  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.611   0.337  -0.930  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.901  -0.015  -1.009  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.739   1.271  -0.906  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.388   2.215  -2.037  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.041   2.571  -2.004  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.177   3.494  -1.791  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.848   4.043  -0.550  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.479  -1.006  -0.095  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.726  -0.516   0.630  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.945  -2.233  -0.893  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.537  -1.545   0.968  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.296  -1.940   2.066  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.182  -3.274   2.373  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.203   0.698   0.685  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.226   1.053  -0.100  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.934   2.339  -0.844  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.774  -0.017  -1.009  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.119   0.506  -2.387  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.283  -3.081  -1.541  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.091  -2.618  -1.395  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.227   0.187  -1.968  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.624  -1.430  -1.302  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.323  -0.254   2.910  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.505  -1.832   2.877  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.591  -0.385   2.465  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.112   1.688  -0.661  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.821   2.101   1.143  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.530   0.500   1.419  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.528  -0.957  -0.998  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.080  -1.106   2.593  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.107  -2.455   2.711  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.431   0.438   1.681  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.583   1.216   0.545  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.092  -0.346  -2.078  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.809   1.086  -0.944  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.512   1.806   0.043  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.723   1.786  -2.985  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.876   2.934  -1.106  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.859   4.221  -2.574  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.258   3.360  -1.876  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.148   5.006  -0.552  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.584   0.452   1.118  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.616  -0.555  -0.048  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.990  -1.232   1.462  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.350  -1.917  -1.888  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.751  -2.761  -0.383  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.080  -2.893  -1.125  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.959  -2.385   0.534  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.832  -3.466   3.265  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.186  -3.630   2.635  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.657  -3.894   1.560  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.088   1.309   0.591  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.131   2.928  -0.358  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.679   2.159  -1.906  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.828   3.030  -0.836  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.690  -0.505  -0.608  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.815  -0.246  -2.846  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.583   1.511  -2.359  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.208   0.483  -3.044  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    7   31                                             
CONECT    5    4    6                                                       
CONECT    6    5   40   41   42                                             
CONECT    7    4    8    9   43                                             
CONECT    8    7   44                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   45                                                  
CONECT   12   11   13   17   46                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   47   48                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   28   49                                             
CONECT   17   16   18   12   50                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   25   51                                             
CONECT   20   19   21   52   53                                             
CONECT   21   20   22   23   54                                             
CONECT   22   21   55                                                       
CONECT   23   21   24   56   57                                             
CONECT   24   23   58                                                       
CONECT   25   19   26   27   28                                             
CONECT   26   25   59   60   61                                             
CONECT   27   25   62   63   64                                             
CONECT   28   25   29   16   65                                             
CONECT   29   28   30                                                       
CONECT   30   29   66   67   68                                             
CONECT   31    4   32                                                       
CONECT   32   31   33   34   69                                             
CONECT   33   32   70   71   72                                             
CONECT   34   32   35    2   73                                             
CONECT   35   34   74   75   76                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
    6.0636   -2.3397   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -1.0907   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -0.5694   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.0157    0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8759   -1.0353    1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -0.8282    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.9122    0.1134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6026    1.5014    1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.1839   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.3512   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.0706    0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.6251    0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7178   -1.7988    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -1.5201    2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.5964    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.3680    1.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9207    0.2038    0.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6110    0.3369   -0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -0.0153   -1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7390    1.2713   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.2149   -2.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0411    2.5705   -2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    3.4938   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    4.0425   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -1.0059   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7255   -0.5157    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -2.2327   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -1.5445    0.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2960   -1.9399    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -3.2740    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    0.6981    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    1.0532   -0.1002 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9340    2.3388   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   -0.0168   -1.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1193    0.5056   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.0812   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912   -2.6176   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.1866   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -1.4300   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -0.2544    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -1.8320    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.3850    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    1.6881   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    2.1013    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.5000    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.9565   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.1058    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.4551    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.4384    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    1.2164    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.3456   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    1.0862   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.8064    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    1.7859   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.9339   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    4.2206   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    3.3595   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    5.0058   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    0.4523    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6157   -0.5545   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -1.2323    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499   -1.9169   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -2.7610   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -2.8926   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.3855    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -3.4662    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -3.6297    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -3.8945    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    1.3093    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    2.9281   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    2.1593   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    3.0300   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896   -0.5051   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.2462   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.5106   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077    0.4834   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 17 12  1  0
 28 16  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
 11 45  1  0
 12 46  1  6
 14 47  1  0
 14 48  1  0
 16 49  1  1
 17 50  1  1
 19 51  1  6
 20 52  1  0
 20 53  1  0
 21 54  1  6
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  1
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-N-[(4AS,6R,8S,8ar)-6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-D][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethanimidate	Generator

Chemical Formula

C₂₄H₄₁NO₁₀

Average Mass

503.5890 Da

Monoisotopic Mass

503.27305 Da

IUPAC Name

(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

Traditional Name

(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H]2OCOC(NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](CC(O)CO)C1(C)C

InChI Identifier

InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15?,16-,17+,18+,19-,20-,22?,24-/m1/s1

InChI Key

IJASURGZDJYQGF-UBZSBTAVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Candidatus Entotheonella	NPAtlas	32291345
Mycale hentscheli	LOTUS Database	35616633
Stylinos n.sp.	-	KNApSAcK

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	0.52	ALOGPS
logP	0.31	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.09	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.17 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.42 m³·mol⁻¹	ChemAxon
Polarizability	52.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028635

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047065

Chemspider ID

109444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mycalamide A (NP0021073)

MOL for NP0021073 (Mycalamide A)

3D MOL for NP0021073 (Mycalamide A)

3D SDF for NP0021073 (Mycalamide A)

3D-SDF for NP0021073 (Mycalamide A)

PDB for NP0021073 (Mycalamide A)

3D PDB for NP0021073 (Mycalamide A)

SMILES for NP0021073 (Mycalamide A)

INCHI for NP0021073 (Mycalamide A)

Structure for NP0021073 (Mycalamide A)

3D Structure for NP0021073 (Mycalamide A)