NP-MRD: Showing NP-Card for Demethyl-L-681,217 (NP0015427)

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Record Information

Version

2.0

Created at

2021-01-06 00:36:48 UTC

Updated at

2021-07-15 17:19:55 UTC

NP-MRD ID

NP0015427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Demethyl-L-681,217

Provided By

NPAtlas

Description

Demethyl-L-681,217 is found in Streptomyces cattleya. Demethyl-L-681,217 was first documented in 2016 (PMID: 27220410). Based on a literature review very few articles have been published on Demethyl-L-681,217.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042107103D          

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 23 72  1  0  0  0  0
 24 73  1  1  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  6  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 80  1  6  0  0  0
 29 81  1  0  0  0  0
 30 82  1  6  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 39 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 42 92  1  6  0  0  0
 43 93  1  0  0  0  0
 45 94  1  0  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
 46 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015427

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H51NO10/c1-7-8-11-18-30-34(5,42)29(38)22-35(43,46-30)25(4)33(41)36-20-15-14-16-23(2)32(44-6)24(3)28-21-26(37)27(45-28)17-12-9-10-13-19-31(39)40/h7-19,24-30,32,37-38,42-43H,20-22H2,1-6H3,(H,36,41)(H,39,40)/b8-7-,10-9+,15-14+,17-12+,18-11+,19-13+,23-16+/t24-,25+,26+,27+,28+,29-,30-,32+,34+,35-/m0/s1

> <INCHI_KEY>
VAQBFPWMGXKHCI-GGAQTUBPSA-N

> <FORMULA>
C35H51NO10

> <MOLECULAR_WEIGHT>
645.79

> <EXACT_MASS>
645.351296846

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.94815247919877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-7-[(2R,3R,5R)-3-hydroxy-5-[(2S,3S,4E,6E)-3-methoxy-4-methyl-8-[(2S)-2-[(2S,4S,5R,6S)-2,4,5-trihydroxy-5-methyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]propanamido]octa-4,6-dien-2-yl]oxolan-2-yl]hepta-2,4,6-trienoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.8852462713333322

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.513240883090901

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.227696830544698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0164823994314593

> <JCHEM_POLAR_SURFACE_AREA>
175.01

> <JCHEM_REFRACTIVITY>
181.37140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-[(2R,3R,5R)-3-hydroxy-5-[(2S,3S,4E,6E)-3-methoxy-4-methyl-8-[(2S)-2-[(2S,4S,5R,6S)-2,4,5-trihydroxy-5-methyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]propanamido]octa-4,6-dien-2-yl]oxolan-2-yl]hepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
  -11.0821   -1.3226   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4069   -1.9410   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2059   -1.5928   -2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4930   -0.5612   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2803   -0.1603   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784    0.8574   -1.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5716    0.3401   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    1.2377   -0.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4166    0.7784   -0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    1.1014    1.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1341    2.0268    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -0.3117    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -1.1323    0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.7625    3.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -2.1186    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.4439    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.6114    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -2.0569    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -1.2294    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.1738    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.7390   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0126   -1.8378   -1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -3.1739   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.9880    0.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3834   -1.1670    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -1.4614   -0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6523   -1.3123   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.4913   -1.8776 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5300    0.8419   -1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468   -0.7509   -0.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7478    0.1743   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928   -0.0001   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0739    0.9396   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120    0.7396   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4096    1.6583   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282    1.3924   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7651    2.2569   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867    1.9401   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6381    3.4243   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.7660    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477    2.6423   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    3.0471   -0.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3764    3.5378    1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    1.9212   -0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7930    1.4572    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2668    2.4758   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4318   -1.3349    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9712   -1.9350   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4410   -0.2967   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9008   -2.7057   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6919   -2.0511   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9670   -0.1039   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395   -0.6666   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    1.3709   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    0.4918   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324    1.3824    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    2.0540    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    3.0637    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    1.6869    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.0846    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -2.8342    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -2.2805    4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -3.4738    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.5829    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -3.1076    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.7927   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.6460    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.2109   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -2.8024    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -3.1769   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -3.7496   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -3.6944   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    0.0938    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -0.4359    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -2.2090    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.9643    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793   -2.5412    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -2.2994   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.7289   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -0.8318   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    1.0868   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -1.7802   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364    1.0649    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2405   -0.8713   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    1.8485    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141   -0.1517   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2877    2.5664    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7755    0.4873   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658    3.5090    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193    3.3853    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    2.8332   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    3.9285   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275    4.4047    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9057    1.5908    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762    0.4125    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3971    2.0447    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9474    2.7069   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 30 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  6
 44  6  1  0
 40 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  6
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 11 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  1
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  6
 27 78  1  0
 27 79  1  0
 28 80  1  6
 29 81  1  0
 30 82  1  6
 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  6
 43 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  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     -11.082  -1.323  -0.818  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.407  -1.941  -1.973  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.206  -1.593  -2.339  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.493  -0.561  -1.594  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.280  -0.160  -1.904  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.478   0.857  -1.232  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.572   0.340  -0.314  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.556   1.238  -0.043  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.417   0.778  -0.737  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.230   1.101   1.428  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.134   2.027   1.865  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.842  -0.312   1.684  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.784  -1.132   0.712  0.00  0.00           O+0
HETATM   14  N   UNK     0      -3.534  -0.763   3.013  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.151  -2.119   3.269  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.873  -2.444   2.595  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.133  -1.611   1.900  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.108  -2.057   1.282  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.870  -1.229   0.575  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.417   0.174   0.432  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.130  -1.739  -0.042  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.013  -1.838  -1.409  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.049  -3.174  -1.855  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.314  -0.988   0.443  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.383  -1.167   1.966  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.587  -1.461  -0.196  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.652  -1.312  -1.668  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.922  -0.491  -1.878  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.530   0.842  -1.996  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.647  -0.751  -0.591  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.748   0.174  -0.307  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.993  -0.000  -0.706  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.074   0.940  -0.409  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.312   0.740  -0.821  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.410   1.658  -0.540  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.628   1.392  -0.987  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.765   2.257  -0.748  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.887   1.940  -1.202  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.638   3.424  -0.030  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.649  -0.766   0.384  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.848   2.642  -0.443  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.267   3.047  -0.229  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.376   3.538   1.070  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.262   1.921  -0.506  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.793   1.457   0.811  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.267   2.476  -1.306  0.00  0.00           O+0
HETATM   47  H   UNK     0     -10.432  -1.335   0.105  0.00  0.00           H+0
HETATM   48  H   UNK     0     -11.971  -1.935  -0.568  0.00  0.00           H+0
HETATM   49  H   UNK     0     -11.441  -0.297  -1.026  0.00  0.00           H+0
HETATM   50  H   UNK     0     -10.901  -2.706  -2.549  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.692  -2.051  -3.202  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.967  -0.104  -0.761  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.840  -0.667  -2.775  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.878   1.371  -2.021  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.643   0.492  -1.658  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.132   1.382   2.028  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.294   2.054   1.136  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.542   3.064   2.030  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.767   1.687   2.854  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.592  -0.085   3.797  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.964  -2.834   2.941  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.067  -2.281   4.374  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.476  -3.474   2.661  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.412  -0.583   1.784  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.418  -3.108   1.407  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.143   0.793  -0.131  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.178   0.646   1.427  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.531   0.211  -0.145  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.251  -2.802   0.330  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.955  -3.177  -2.958  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.196  -3.750  -1.412  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.969  -3.694  -1.545  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.196   0.094   0.197  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.719  -0.436   2.465  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.145  -2.209   2.246  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.410  -0.964   2.334  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.779  -2.541   0.046  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.787  -2.299  -2.180  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.842  -0.729  -2.136  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.499  -0.832  -2.761  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.662   1.087  -2.962  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.055  -1.780  -0.637  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.536   1.065   0.269  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.241  -0.871  -1.277  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.905   1.849   0.167  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.514  -0.152  -1.395  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.288   2.566   0.024  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.775   0.487  -1.556  0.00  0.00           H+0
HETATM   89  H   UNK     0      14.266   3.509   0.889  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.219   3.385   0.104  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.596   2.833  -1.527  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.457   3.929  -0.889  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.928   4.405   1.093  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.906   1.591   0.906  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.476   0.413   1.022  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.397   2.045   1.687  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.947   2.707  -2.198  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6   53                                                  
CONECT    6    5    7   44   54                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   41                                             
CONECT    9    8   55                                                       
CONECT   10    8   11   12   56                                             
CONECT   11   10   57   58   59                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   60                                                  
CONECT   15   14   16   61   62                                             
CONECT   16   15   17   63                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   19   65                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   66   67   68                                             
CONECT   21   19   22   24   69                                             
CONECT   22   21   23                                                       
CONECT   23   22   70   71   72                                             
CONECT   24   21   25   26   73                                             
CONECT   25   24   74   75   76                                             
CONECT   26   24   27   40   77                                             
CONECT   27   26   28   78   79                                             
CONECT   28   27   29   30   80                                             
CONECT   29   28   81                                                       
CONECT   30   28   31   40   82                                             
CONECT   31   30   32   83                                                  
CONECT   32   31   33   84                                                  
CONECT   33   32   34   85                                                  
CONECT   34   33   35   86                                                  
CONECT   35   34   36   87                                                  
CONECT   36   35   37   88                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   89                                                       
CONECT   40   30   26                                                       
CONECT   41    8   42   90   91                                             
CONECT   42   41   43   44   92                                             
CONECT   43   42   93                                                       
CONECT   44   42   45   46    6                                             
CONECT   45   44   94   95   96                                             
CONECT   46   44   97                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  196    0
END

RDKit          3D

97 98  0  0  0  0  0  0  0  0999 V2000
  -11.0821   -1.3226   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4069   -1.9410   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2059   -1.5928   -2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4930   -0.5612   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2803   -0.1603   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784    0.8574   -1.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5716    0.3401   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    1.2377   -0.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4166    0.7784   -0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301    1.1014    1.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1341    2.0268    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -0.3117    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -1.1323    0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.7625    3.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -2.1186    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.4439    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.6114    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -2.0569    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -1.2294    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.1738    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.7390   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0126   -1.8378   -1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -3.1739   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.9880    0.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3834   -1.1670    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -1.4614   -0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6523   -1.3123   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.4913   -1.8776 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5300    0.8419   -1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468   -0.7509   -0.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7478    0.1743   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928   -0.0001   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0739    0.9396   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120    0.7396   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4096    1.6583   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282    1.3924   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7651    2.2569   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867    1.9401   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6381    3.4243   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.7660    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477    2.6423   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    3.0471   -0.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3764    3.5378    1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    1.9212   -0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7930    1.4572    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2668    2.4758   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4318   -1.3349    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9712   -1.9350   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4410   -0.2967   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9008   -2.7057   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6919   -2.0511   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9670   -0.1039   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395   -0.6666   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    1.3709   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    0.4918   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324    1.3824    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    2.0540    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    3.0637    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    1.6869    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.0846    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -2.8342    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -2.2805    4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -3.4738    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.5829    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -3.1076    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.7927   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.6460    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.2109   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -2.8024    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -3.1769   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -3.7496   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -3.6944   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    0.0938    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -0.4359    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -2.2090    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.9643    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793   -2.5412    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -2.2994   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.7289   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -0.8318   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    1.0868   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -1.7802   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364    1.0649    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2405   -0.8713   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    1.8485    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141   -0.1517   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2877    2.5664    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7755    0.4873   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658    3.5090    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193    3.3853    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    2.8332   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    3.9285   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275    4.4047    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9057    1.5908    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762    0.4125    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3971    2.0447    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9474    2.7069   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 30 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  6
 44  6  1  0
 40 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  6
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 11 59  1  0
 14 60  1  0
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 15 62  1  0
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 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  6
 27 78  1  0
 27 79  1  0
 28 80  1  6
 29 81  1  0
 30 82  1  6
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 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  6
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 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E)-7-[(2R,3R,5R)-3-Hydroxy-5-[(2S,3S,4E,6E)-8-{[(2R)-1-hydroxy-2-[(2S,4S,6S)-2,4,5-trihydroxy-5-methyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]propylidene]amino}-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl]hepta-2,4,6-trienoate	Generator

Chemical Formula

C₃₅H₅₁NO₁₀

Average Mass

645.7900 Da

Monoisotopic Mass

645.35130 Da

IUPAC Name

(2E,4E,6E)-7-[(2R,3R,5R)-3-hydroxy-5-[(2S,3S,4E,6E)-3-methoxy-4-methyl-8-[(2S)-2-[(2S,4S,5R,6S)-2,4,5-trihydroxy-5-methyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]propanamido]octa-4,6-dien-2-yl]oxolan-2-yl]hepta-2,4,6-trienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]([C@@H](C)[C@H]1C[C@@H](O)[C@H](O1)\C=C\C=C\C=C\C(O)=O)C(\C)=C\C=C\CNC(=O)[C@@H](C)[C@]1(O)C[C@H](O)C(C)(O)[C@@H](O1)\C=C\C=C/C

InChI Identifier

InChI=1S/C35H51NO10/c1-7-8-11-18-30-34(5,42)29(38)22-35(43,46-30)25(4)33(41)36-20-15-14-16-23(2)32(44-6)24(3)28-21-26(37)27(45-28)17-12-9-10-13-19-31(39)40/h7-19,24-30,32,37-38,42-43H,20-22H2,1-6H3,(H,36,41)(H,39,40)/b8-7-,10-9+,15-14+,17-12+,18-11+,19-13+,23-16+/t24-,25+,26+,27+,28+,29-,30-,32+,34?,35-/m0/s1

InChI Key

VAQBFPWMGXKHCI-GGAQTUBPSA-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
Streptomyces cattleya	NPAtlas	27220410

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	3.58	ALOGPS
logP	2.89	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.01 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	181.37 m³·mol⁻¹	ChemAxon
Polarizability	72.95 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA021538

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sugai S, Komaki H, Hemmi H, Kodani S: Isolation and structural determination of a new antibacterial compound demethyl-L-681,217 from Streptomyces cattleya. J Antibiot (Tokyo). 2016 Nov;69(11):839-842. doi: 10.1038/ja.2016.53. Epub 2016 May 25. [PubMed:27220410 ]

Showing NP-Card for Demethyl-L-681,217 (NP0015427)

MOL for NP0015427 (Demethyl-L-681,217)

3D MOL for NP0015427 (Demethyl-L-681,217)

3D SDF for NP0015427 (Demethyl-L-681,217)

3D-SDF for NP0015427 (Demethyl-L-681,217)

PDB for NP0015427 (Demethyl-L-681,217)

3D PDB for NP0015427 (Demethyl-L-681,217)

SMILES for NP0015427 (Demethyl-L-681,217)

INCHI for NP0015427 (Demethyl-L-681,217)

Structure for NP0015427 (Demethyl-L-681,217)

3D Structure for NP0015427 (Demethyl-L-681,217)