NP-MRD: Showing NP-Card for Jadomycin Oct (NP0013831)

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Record Information

Version

2.0

Created at

2021-01-05 23:08:25 UTC

Updated at

2021-07-15 17:15:35 UTC

NP-MRD ID

NP0013831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jadomycin Oct

Provided By

NPAtlas

Description

Jadomycin Oct is found in Streptomyces and Streptomyces venezuelae. Jadomycin Oct was first documented in 2015 (PMID: 25692677). Based on a literature review very few articles have been published on 11-amino-19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.0²,⁷.0⁸,¹⁵.0¹⁸,²³]Tetracosa-1(16),2(7),3,5,18(23),19,21-heptaene-10,17,24-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119503D          

 70 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 36 68  1  0
 36 69  1  0
 36 70  1  0
M  END


  Mrv1652306242119503D          

 70 75  0  0  0  0            999 V2000
   -7.3871    2.3275    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    2.0642    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.5883    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    2.3444    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    2.8995    3.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    1.5670    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    1.0344    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    1.2853    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.2243   -0.7415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5004    0.8372   -1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.3799   -3.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    1.2277   -4.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -0.9718   -3.8403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4979   -1.8772   -3.4340 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1157   -1.5182   -3.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0193   -2.0710   -2.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1031   -1.2226   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9617   -0.2199   -0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.4249    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.2331    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.8206    2.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    2.5512    3.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.5663    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    2.1268    3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.8722    3.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    1.0713    2.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.5133    1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.3034    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.7317    0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2614   -2.2476    0.6860 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812   -2.8136   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6544   -2.8661   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -1.9258   -0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3736   -2.4850   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -0.5716   -0.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8052    0.5392   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -0.3639   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    0.7711    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    0.1988    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.5329   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    1.5798    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6805    2.1199   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228    3.3414    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    3.2031    2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    3.4695    4.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.8874   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -0.7475   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -0.9193   -4.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154   -1.5019   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -2.8058   -3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.6589   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -2.2176   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -3.0950   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691   -2.2895   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.8523   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.0047   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    2.7567    4.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    2.3141    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    0.8664    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -0.3074    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -2.6812    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -2.4854    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -3.8361   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -3.0978   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.8248    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.8487   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -0.5313   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    0.3639    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    1.4814   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    0.5751   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 27 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8  2  1  0  0  0  0
 18  9  1  0  0  0  0
 39 19  1  0  0  0  0
 20  6  1  0  0  0  0
 38 23  1  0  0  0  0
 37 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  5 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 13 48  1  6  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 29 60  1  1  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  1  0  0  0
 32 64  1  0  0  0  0
 33 65  1  1  0  0  0
 34 66  1  0  0  0  0
 35 67  1  6  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C(=C1[H])C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C1=C2C(=O)C2=C([H])C([H])=C([H])C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N2O9/c1-12-9-15-21(17(32)10-12)23-24(31-8-4-6-16(30)29(37)40-28(15)31)27(36)22-14(26(23)35)5-3-7-19(22)39-20-11-18(33)25(34)13(2)38-20/h3,5,7,9-10,13,16,18,20,25,28,32-34H,4,6,8,11,30H2,1-2H3/t13-,16+,18+,20-,25-,28+/m0/s1

> <INCHI_KEY>
IIPQGVAAEKTISP-UHFFFAOYSA-N

> <FORMULA>
C29H30N2O9

> <MOLECULAR_WEIGHT>
550.564

> <EXACT_MASS>
550.195130554

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.819348887300535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,11R)-11-amino-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.0^{2,7}.0^{8,15}.0^{18,23}]tetracosa-1(16),2,4,6,18,20,22-heptaene-10,17,24-trione

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.675892936476332

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.069060561879201

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.212057325235957

> <JCHEM_PKA_STRONGEST_BASIC>
6.967181999651294

> <JCHEM_POLAR_SURFACE_AREA>
168.84999999999997

> <JCHEM_REFRACTIVITY>
141.80450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,11R)-11-amino-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.0^{2,7}.0^{8,15}.0^{18,23}]tetracosa-1(16),2,4,6,18,20,22-heptaene-10,17,24-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 75  0  0  0  0  0  0  0  0999 V2000
   -7.3871    2.3275    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    2.0642    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.5883    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    2.3444    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    2.8995    3.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    1.5670    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    1.0344    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    1.2853    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.2243   -0.7415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5004    0.8372   -1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.3799   -3.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    1.2277   -4.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -0.9718   -3.8403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4979   -1.8772   -3.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -1.5182   -3.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.0710   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.2226   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -0.2199   -0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.4249    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.2331    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.8206    2.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    2.5512    3.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.5663    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    2.1268    3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.8722    3.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    1.0713    2.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.5133    1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.3034    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.7317    0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2614   -2.2476    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812   -2.8136   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6544   -2.8661   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -1.9258   -0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3736   -2.4850   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -0.5716   -0.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8052    0.5392   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -0.3639   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    0.7711    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    0.1988    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.5329   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    1.5798    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6805    2.1199   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228    3.3414    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    3.2031    2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    3.4695    4.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.8874   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -0.7475   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -0.9193   -4.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154   -1.5019   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -2.8058   -3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.6589   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -2.2176   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -3.0950   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691   -2.2895   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.8523   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.0047   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    2.7567    4.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    2.3141    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    0.8664    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -0.3074    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -2.6812    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -2.4854    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -3.8361   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -3.0978   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.8248    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.8487   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -0.5313   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    0.3639    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    1.4814   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    0.5751   -0.4336 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
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 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 27 38  2  0
 38 39  1  0
 39 40  2  0
  8  2  1  0
 18  9  1  0
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 20  6  1  0
 38 23  1  0
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  1 41  1  0
  1 42  1  0
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  3 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  6
 13 48  1  6
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 36 68  1  0
 36 69  1  0
 36 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.387   2.328   0.892  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.923   2.064   1.057  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.221   2.588   2.114  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.841   2.344   2.275  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.227   2.900   3.349  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.221   1.567   1.341  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.903   1.034   0.278  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.263   1.285   0.137  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.304   0.224  -0.742  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.500   0.837  -1.999  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.708   0.380  -3.310  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.174   1.228  -4.109  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.441  -0.972  -3.840  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.498  -1.877  -3.434  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.116  -1.518  -3.426  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.019  -2.071  -2.054  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.103  -1.223  -1.109  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.962  -0.220  -0.523  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.227   0.425   0.507  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.787   1.233   1.445  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.005   1.821   2.489  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.413   2.551   3.371  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.451   1.566   2.576  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.235   2.127   3.582  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.595   1.872   3.638  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.211   1.071   2.720  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.434   0.513   1.720  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.911  -0.303   0.738  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.219  -0.732   0.535  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.261  -2.248   0.686  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.281  -2.814  -0.294  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.654  -2.866  -1.537  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.480  -1.926  -0.404  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.374  -2.485  -1.314  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.061  -0.572  -0.894  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.805   0.539  -0.159  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.730  -0.364  -0.705  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.056   0.771   1.663  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.204   0.199   0.622  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.774  -0.533  -0.219  0.00  0.00           O+0
HETATM   41  H   UNK     0      -7.916   1.580   1.545  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.681   2.120  -0.157  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.623   3.341   1.218  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.712   3.203   2.852  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.767   3.470   4.007  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.846   0.887  -0.684  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.922  -0.748  -0.765  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.529  -0.919  -4.966  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.115  -1.502  -2.700  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.142  -2.806  -3.129  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.381  -0.659  -3.485  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.733  -2.218  -4.230  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.549  -3.095  -2.188  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.969  -2.289  -1.544  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.434  -0.852  -1.894  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.797  -2.005  -0.430  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.788   2.757   4.315  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.184   2.314   4.422  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.292   0.866   2.760  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.891  -0.307   1.291  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.277  -2.681   0.522  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.619  -2.485   1.699  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.596  -3.836  -0.033  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.703  -3.098  -1.398  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.012  -1.825   0.590  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.002  -1.849  -1.701  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.342  -0.531  -1.994  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.777   0.364   0.934  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.260   1.481  -0.367  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.876   0.575  -0.434  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   45                                                       
CONECT    6    4    7   20                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2   46                                                  
CONECT    9    7   10   18   47                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   48                                             
CONECT   14   13   49   50                                                  
CONECT   15   13   16   51   52                                             
CONECT   16   15   17   53   54                                             
CONECT   17   16   18   55   56                                             
CONECT   18   17   19    9                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21    6                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   38                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   59                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37   60                                             
CONECT   30   29   31   61   62                                             
CONECT   31   30   32   33   63                                             
CONECT   32   31   64                                                       
CONECT   33   31   34   35   65                                             
CONECT   34   33   66                                                       
CONECT   35   33   36   37   67                                             
CONECT   36   35   68   69   70                                             
CONECT   37   35   29                                                       
CONECT   38   27   39   23                                                  
CONECT   39   38   40   19                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

RDKit          3D

70 75  0  0  0  0  0  0  0  0999 V2000
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   -5.9232    2.0642    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.5883    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    2.3444    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    2.8995    3.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    1.5670    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    1.0344    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    1.2853    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.2243   -0.7415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5004    0.8372   -1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.3799   -3.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    1.2277   -4.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -0.9718   -3.8403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4979   -1.8772   -3.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -1.5182   -3.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.0710   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.2226   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -0.2199   -0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7866    1.2331    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.8206    2.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    2.5512    3.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.5663    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    2.1268    3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.8722    3.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    1.0713    2.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2614   -2.2476    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6544   -2.8661   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -1.9258   -0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3736   -2.4850   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -0.5716   -0.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8052    0.5392   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -0.3639   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    0.7711    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    0.1988    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.5329   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    1.5798    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6805    2.1199   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228    3.3414    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    3.2031    2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    3.4695    4.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.8874   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5287   -0.9193   -4.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154   -1.5019   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -2.8058   -3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9691   -2.2895   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.8523   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.0047   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    2.7567    4.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    2.3141    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    0.8664    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -0.3074    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -2.6812    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -2.4854    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -3.8361   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -3.0978   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.8248    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -1.8487   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -0.5313   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    0.3639    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    1.4814   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    0.5751   -0.4336 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 27 38  2  0
 38 39  1  0
 39 40  2  0
  8  2  1  0
 18  9  1  0
 39 19  1  0
 20  6  1  0
 38 23  1  0
 37 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  6
 13 48  1  6
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  1
 30 61  1  0
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  6
 36 68  1  0
 36 69  1  0
 36 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₀N₂O₉

Average Mass

550.5640 Da

Monoisotopic Mass

550.19513 Da

IUPAC Name

(8R,11R)-11-amino-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.0^{2,7}.0^{8,15}.0^{18,23}]tetracosa-1(16),2,4,6,18,20,22-heptaene-10,17,24-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1O)OC1=CC=CC2=C1C(=O)C1=C(C2=O)C2=C(O)C=C(C)C=C2C2OC(=O)C(N)CCCN12

InChI Identifier

InChI=1S/C29H30N2O9/c1-12-9-15-21(17(32)10-12)23-24(31-8-4-6-16(30)29(37)40-28(15)31)27(36)22-14(26(23)35)5-3-7-19(22)39-20-11-18(33)25(34)13(2)38-20/h3,5,7,9-10,13,16,18,20,25,28,32-34H,4,6,8,11,30H2,1-2H3

InChI Key

IIPQGVAAEKTISP-UHFFFAOYSA-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	NPAtlas	25692677
Streptomyces venezuelae	LOTUS Database	35616633

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	1.55	ALOGPS
logP	1.68	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	6.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.8 m³·mol⁻¹	ChemAxon
Polarizability	57.82 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009718

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Robertson AW, Martinez-Farina CF, Smithen DA, Yin H, Monro S, Thompson A, McFarland SA, Syvitski RT, Jakeman DL: Eight-membered ring-containing jadomycins: implications for non-enzymatic natural products biosynthesis. J Am Chem Soc. 2015 Mar 11;137(9):3271-5. doi: 10.1021/ja5114672. Epub 2015 Feb 26. [PubMed:25692677 ]

Showing NP-Card for Jadomycin Oct (NP0013831)

MOL for NP0013831 (Jadomycin Oct)

3D MOL for NP0013831 (Jadomycin Oct)

3D SDF for NP0013831 (Jadomycin Oct)

3D-SDF for NP0013831 (Jadomycin Oct)

PDB for NP0013831 (Jadomycin Oct)

3D PDB for NP0013831 (Jadomycin Oct)

SMILES for NP0013831 (Jadomycin Oct)

INCHI for NP0013831 (Jadomycin Oct)

Structure for NP0013831 (Jadomycin Oct)

3D Structure for NP0013831 (Jadomycin Oct)