NP-MRD: Showing NP-Card for Tylosin (NP0025551)

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Record Information

Version

2.0

Created at

2021-06-19 17:38:42 UTC

Updated at

2021-06-29 23:50:35 UTC

NP-MRD ID

NP0025551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tylosin

Provided By

JEOL Database JEOL Logo

Description

Tylosin is found in Nocardia asteroides, Streptomyces fradiae and Streptomyces venezuelae. Tylosin was first documented in 2001 (Morisaki, N., et al.). Based on a literature review very few articles have been published on NCGC00177997-01.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119383D          

141144  0  0  0  0            999 V2000
    0.8750   -6.2183   -5.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -6.1084   -4.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7038   -4.7868   -3.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0751   -4.7192   -2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -4.2531   -2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -3.8151   -3.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -4.2824   -0.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8150   -2.9312   -0.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7045   -1.9510   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -3.0060    1.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5006   -3.2388    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.7290    1.9978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3676   -0.6814    1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    0.6567    1.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8725    1.1184    3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    2.5364    3.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3768    2.8609    3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    3.3594    2.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1931    3.1194    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    4.3185    1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0034    3.9080    1.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9003    5.1044    1.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1461    5.9627    2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    4.6326    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    5.9264   -0.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5947    5.2169   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    6.1315    0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3492    7.3209    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    4.9447    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    2.9594    0.8615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5848    3.8677    0.6141 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1412    5.2203    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    3.3691   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    1.4546    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8034    0.8637   -0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.8520    3.4762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1288   -2.0007    4.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8234   -1.3080    5.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -1.9074    6.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -2.9476    3.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4814   -2.7261    3.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6096   -3.2472    3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -3.4341    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -4.2818    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -3.0386    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -3.7864   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7581   -3.2510   -3.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6506   -0.9510   -1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.2774   -1.5399 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4900    0.1098   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.4229   -1.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2779    1.5173   -2.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8951    1.9393   -3.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.8021   -4.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.1511   -2.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5883    0.2456   -3.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.5241   -3.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -5.3602   -6.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -7.1242   -5.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -6.2788   -5.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -6.9673   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -6.1991   -4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -3.9491   -3.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -5.1090   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -4.5008   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -2.5833   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -2.0944   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6403   -3.4052    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7354    4.4144    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    4.9813    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    3.3732    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    3.1741    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    5.3903    3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    6.3277    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    6.8266    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    3.8234    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    6.8892   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    5.0750   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    6.3406   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8723    8.2341    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119383D          

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M  END
> <DATABASE_ID>
NP0025551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(OC([H])([H])[C@@]2([H])\C([H])=C(/C(/[H])=C([H])\C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])=O)[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C4([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@]2([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14-,23-18-/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

> <INCHI_KEY>
WBPYTXDJUQJLPQ-PZSGHONMSA-N

> <FORMULA>
C46H77NO17

> <MOLECULAR_WEIGHT>
916.112

> <EXACT_MASS>
915.519150023

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
97.0249883976074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.315907304000004

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.953107909450043

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449610256633935

> <JCHEM_PKA_STRONGEST_BASIC>
7.195317495250497

> <JCHEM_POLAR_SURFACE_AREA>
238.66999999999996

> <JCHEM_REFRACTIVITY>
232.20710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

141144  0  0  0  0  0  0  0  0999 V2000
    0.8750   -6.2183   -5.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -6.1084   -4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -4.7868   -3.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0751   -4.7192   -2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -4.2531   -2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -3.8151   -3.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5006   -3.2388    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1931    3.1194    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    4.3185    1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0034    3.9080    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    5.1044    1.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1461    5.9627    2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    4.6326    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5947    5.2169   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    6.1315    0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3492    7.3209    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    4.9447    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    2.9594    0.8615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5848    3.8677    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    5.2203    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    3.3691   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    1.4546    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8034    0.8637   -0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.8520    3.4762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1288   -2.0007    4.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1183   -2.9476    3.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -2.7261    3.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6096   -3.2472    3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -3.4341    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -4.2818    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -3.0386    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -3.7864   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -5.1381   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -6.1963    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -5.4828   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -4.6925   -2.9775 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4900    0.1098   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.4229   -1.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1327    2.6723   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    1.5173   -2.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8951    1.9393   -3.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.8021   -4.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.1511   -2.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5883    0.2456   -3.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4555   -0.9003    3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.875  -6.218  -5.461  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.331  -6.108  -4.044  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.704  -4.787  -3.338  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.075  -4.719  -2.120  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.343  -4.253  -2.213  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.875  -3.815  -3.226  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.026  -4.282  -0.874  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.815  -2.931  -0.196  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.704  -1.951  -0.753  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.021  -3.006   1.347  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.501  -3.239   1.690  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.405  -1.729   1.998  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.368  -0.681   1.853  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.859   0.657   1.875  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.873   1.118   3.221  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.985   2.536   3.383  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.377   2.861   3.918  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.601   3.359   2.138  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.193   3.119   1.898  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.546   4.319   1.644  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.003   3.908   1.485  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.900   5.104   1.167  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.146   5.963   2.412  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.209   4.633   0.785  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.315   5.926  -0.004  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.595   5.217  -1.230  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.787   6.131   0.071  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.349   7.321   0.921  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.081   4.945   0.458  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.404   2.959   0.862  0.00  0.00           C+0
HETATM   31  N   UNK     0      -3.585   3.868   0.614  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.141   5.220   0.240  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.438   3.369  -0.479  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.800   1.455   0.953  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.803   0.864  -0.364  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.948  -1.852   3.476  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.129  -2.001   4.455  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.823  -1.308   5.758  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.617  -1.907   6.809  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.118  -2.948   3.755  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.481  -2.726   3.053  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.610  -3.247   3.953  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.600  -3.434   1.698  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.796  -4.282   1.324  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.762  -3.039   0.846  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.357  -3.786  -0.096  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.045  -5.138  -0.503  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.329  -6.196   0.538  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.573  -5.483  -1.717  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.221  -4.692  -2.978  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.758  -3.251  -3.138  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.968  -2.252  -2.494  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.607  -0.964  -2.568  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.651  -0.951  -1.587  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.372   0.277  -1.540  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.490   0.110  -0.516  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.426   1.423  -1.152  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.133   2.672  -1.120  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.278   1.517  -2.168  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.895   1.939  -3.410  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.058   2.802  -4.176  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.568   0.151  -2.289  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.588   0.246  -3.337  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.578  -0.524  -3.089  0.00  0.00           C+0
HETATM   65  H   UNK     0       0.566  -5.360  -6.066  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.489  -7.124  -5.940  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.966  -6.279  -5.478  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.664  -6.967  -3.450  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.761  -6.199  -4.092  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.437  -3.949  -3.995  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.607  -5.109  -0.289  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.086  -4.501  -1.044  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.796  -2.583  -0.407  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.749  -2.094  -1.719  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.477  -3.881   1.706  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.137  -2.400   1.392  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.640  -3.405   2.760  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.881  -4.134   1.188  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.514  -1.459   1.417  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.837   0.671   1.477  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.270   2.784   4.178  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.484   3.931   4.117  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.168   2.553   3.229  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.556   2.316   4.851  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.735   4.414   2.396  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.422   4.981   2.507  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.359   3.373   2.375  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.068   3.174   0.675  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.697   5.390   3.168  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.232   6.328   2.880  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.775   6.827   2.168  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.106   3.823   0.234  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.829   6.889  -0.105  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.561   5.075  -1.224  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.436   6.341  -0.948  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.727   7.488   0.795  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.872   8.234   0.621  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.502   7.165   1.989  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.742   3.054  -0.011  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.598   5.713   1.049  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.006   5.864   0.040  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.510   5.216  -0.656  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.873   3.213  -1.405  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.244   4.081  -0.691  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.944   2.439  -0.206  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.819   1.349   1.344  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.924  -0.105  -0.221  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.456  -0.900   3.720  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.043  -1.529   4.080  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.353  -3.053   4.657  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.777  -0.206   5.715  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.286  -3.941   3.533  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.293  -2.947   4.839  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.631  -1.651   2.893  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.511  -4.325   4.123  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.594  -3.073   3.506  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.599  -2.743   4.925  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.160  -2.049   1.045  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.210  -3.348  -0.612  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.376  -6.144   0.858  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.161  -7.208   0.153  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.694  -6.077   1.421  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.385  -6.549  -1.859  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.777  -5.227  -3.759  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.757  -3.017  -4.212  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.803  -3.200  -2.813  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.031  -0.830  -3.573  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.842   0.462  -2.514  0.00  0.00           H+0
HETATM  129  H   UNK     0       6.118   1.004  -0.453  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.082  -0.104   0.478  0.00  0.00           H+0
HETATM  131  H   UNK     0       6.125  -0.742  -0.783  0.00  0.00           H+0
HETATM  132  H   UNK     0       3.011   1.237  -0.155  0.00  0.00           H+0
HETATM  133  H   UNK     0       4.234   2.910  -2.068  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.569   2.292  -1.848  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.601   3.080  -5.084  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.838   3.715  -3.615  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.130   2.309  -4.471  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.070  -0.054  -1.331  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.062  -0.190  -2.168  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.272  -0.373  -3.919  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.341  -1.586  -3.029  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68   69                                             
CONECT    3   50    2    4   70                                             
CONECT    4    3    5                                                       
CONECT    5    7    6    4                                                  
CONECT    6    5                                                            
CONECT    7    5    8   71   72                                             
CONECT    8    7   10    9   73                                             
CONECT    9    8   74                                                       
CONECT   10    8   12   11   75                                             
CONECT   11   10   76   77   78                                             
CONECT   12   10   36   13   79                                             
CONECT   13   14   12                                                       
CONECT   14   13   15   34   80                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17   81                                             
CONECT   17   16   82   83   84                                             
CONECT   18   16   30   19   85                                             
CONECT   19   18   20                                                       
CONECT   20   19   29   21   86                                             
CONECT   21   20   22   87   88                                             
CONECT   22   25   21   24   23                                             
CONECT   23   22   89   90   91                                             
CONECT   24   22   92                                                       
CONECT   25   27   22   26   93                                             
CONECT   26   25   94                                                       
CONECT   27   29   25   28   95                                             
CONECT   28   27   96   97   98                                             
CONECT   29   20   27                                                       
CONECT   30   18   34   31   99                                             
CONECT   31   30   32   33                                                  
CONECT   32   31  100  101  102                                             
CONECT   33   31  103  104  105                                             
CONECT   34   14   30   35  106                                             
CONECT   35   34  107                                                       
CONECT   36   37   40   12  108                                             
CONECT   37   36   38  109  110                                             
CONECT   38   37   39  111                                                  
CONECT   39   38                                                            
CONECT   40   36   41  112  113                                             
CONECT   41   40   42   43  114                                             
CONECT   42   41  115  116  117                                             
CONECT   43   45   44   41                                                  
CONECT   44   43                                                            
CONECT   45   43   46  118                                                  
CONECT   46   47   45  119                                                  
CONECT   47   46   49   48                                                  
CONECT   48   47  120  121  122                                             
CONECT   49   47   50  123                                                  
CONECT   50   49   51    3  124                                             
CONECT   51   50   52  125  126                                             
CONECT   52   51   53                                                       
CONECT   53   52   62   54  127                                             
CONECT   54   53   55                                                       
CONECT   55   56   57   54  128                                             
CONECT   56   55  129  130  131                                             
CONECT   57   58   59   55  132                                             
CONECT   58   57  133                                                       
CONECT   59   60   62   57  134                                             
CONECT   60   59   61                                                       
CONECT   61   60  135  136  137                                             
CONECT   62   63   53   59  138                                             
CONECT   63   62   64                                                       
CONECT   64   63  139  140  141                                             
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   14                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   30                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   37                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   40                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   45                                                            
CONECT  119   46                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   53                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   56                                                            
CONECT  131   56                                                            
CONECT  132   57                                                            
CONECT  133   58                                                            
CONECT  134   59                                                            
CONECT  135   61                                                            
CONECT  136   61                                                            
CONECT  137   61                                                            
CONECT  138   62                                                            
CONECT  139   64                                                            
CONECT  140   64                                                            
CONECT  141   64                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  288    0
END

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₇₇NO₁₇

Average Mass

916.1120 Da

Monoisotopic Mass

915.51915 Da

IUPAC Name

2-[(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(OC([H])([H])[C@@]2([H])\C([H])=C(/C(/[H])=C([H])\C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])=O)[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C4([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@]2([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14-,23-18-/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

InChI Key

WBPYTXDJUQJLPQ-PZSGHONMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Nocardia asteroides	JEOL database	Morisaki, N., et al, J. Antibiotics 54, 157 (2001)
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Streptomyces fradiae	LOTUS Database	35616633
Streptomyces venezuelae	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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	1.46	ALOGPS
logP	2.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	238.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	232.21 m³·mol⁻¹	ChemAxon
Polarizability	97.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

45382190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24870678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morisaki, N., et al. (2001). Morisaki, N., et al, J. Antibiotics 54, 157 (2001) . J. Antibiotics.

Showing NP-Card for Tylosin (NP0025551)

MOL for NP0025551 (Tylosin)

3D MOL for NP0025551 (Tylosin)

3D SDF for NP0025551 (Tylosin)

3D-SDF for NP0025551 (Tylosin)

PDB for NP0025551 (Tylosin)

3D PDB for NP0025551 (Tylosin)

SMILES for NP0025551 (Tylosin)

INCHI for NP0025551 (Tylosin)

Structure for NP0025551 (Tylosin)

3D Structure for NP0025551 (Tylosin)