NP-MRD: Showing NP-Card for Kigamicin A (NP0005189)

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Record Information

Version

2.0

Created at

2020-12-09 02:30:32 UTC

Updated at

2021-07-15 16:51:17 UTC

NP-MRD ID

NP0005189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kigamicin A

Provided By

NPAtlas

Description

Kigamicin A is found in Amycolatopsis. Kigamicin A was first documented in 2003 (PMID: 15015727). Based on a literature review very few articles have been published on Kigamicin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

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M  END

     RDKit          3D

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    8.1801   -1.6839    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -0.6460   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -3.8701   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -2.7423   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -3.0344    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -5.3012   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -4.3510   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.5004   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -2.3056   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9045   -0.5505   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383   -1.5203   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511   -2.2931    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -1.9324    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0780   -0.9325    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5778   -0.6317    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 23 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 11 43  1  0
 43 44  1  0
  4 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47  2  1  0
 43  6  1  0
 20 10  1  0
 27 22  1  0
 35 31  1  0
 19 13  1  0
 37 25  1  0
 42 14  1  0
 39 15  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  1
  4 53  1  6
  6 54  1  6
  7 55  1  0
  7 56  1  0
  8 57  1  1
  9 58  1  0
 18 59  1  0
 24 60  1  0
 28 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  1
 41 74  1  0
 41 75  1  0
 43 76  1  6
 44 77  1  0
 45 78  1  0
 45 79  1  0
 46 80  1  0
 46 81  1  0
 47 82  1  1
 48 83  1  0
M  END


  Mrv1652307012118013D          

 83 91  0  0  0  0            999 V2000
   -8.6967    1.6770    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286    0.6787    1.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8470    1.2658    0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1740    0.4554   -0.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8407    0.2676    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    0.7758   -0.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2561    1.9542   -0.1636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0551    2.3659   -1.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4587    2.6811   -2.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    1.1983   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -0.0526   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -1.0425   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.8898   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -2.0291   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -1.9015   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -0.6492   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.4917   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.7313   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.3461   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.4221   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    2.5775   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -0.5838   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.7651   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -1.7950   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -0.6244   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    0.5438   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.5794   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    1.7488   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    1.7605    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    2.8398    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    1.6563    0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    2.6406    0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1881    1.8507    0.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8621    0.5253    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067    0.3672    0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1793   -0.0101    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304   -0.7000   -0.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6787   -2.9710   -1.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543   -3.1098   -0.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8060   -4.3023   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -4.3489   -1.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2559   -3.3058   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.3292   -1.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4098   -1.5586   -0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9340   -0.8209   -0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2988   -1.5096    0.9699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9573   -0.5182    1.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1916   -0.0950    1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3187    2.4173    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760    1.1922    3.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594    2.2525    3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0734    0.3297    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1626    0.9652   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    1.2087   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    2.8192   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    1.6873    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    3.1939   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    3.6714   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    2.6493   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -2.7091   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    2.6593    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.4975    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733    2.9956   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809    2.1536   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462    2.0519    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400    0.5169    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   -1.1069    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    0.3614    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -1.6839    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -0.6460   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -3.8701   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -2.7423   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -3.0344    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -5.3012   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -4.3510   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.5004   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -2.3056   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9045   -0.5505   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383   -1.5203   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511   -2.2931    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -1.9324    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0780   -0.9325    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5778   -0.6317    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47  2  1  0  0  0  0
 43  6  1  0  0  0  0
 20 10  1  0  0  0  0
 27 22  1  0  0  0  0
 35 31  1  0  0  0  0
 19 13  1  0  0  0  0
 37 25  1  0  0  0  0
 42 14  1  0  0  0  0
 39 15  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  1  0  0  0
  4 53  1  6  0  0  0
  6 54  1  6  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  1  0  0  0
  9 58  1  0  0  0  0
 18 59  1  0  0  0  0
 24 60  1  0  0  0  0
 28 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  1  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 43 76  1  6  0  0  0
 44 77  1  0  0  0  0
 45 78  1  0  0  0  0
 45 79  1  0  0  0  0
 46 80  1  0  0  0  0
 46 81  1  0  0  0  0
 47 82  1  1  0  0  0
 48 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC2=C2OC([H])([H])O[C@]4([H])C2=C1C1=C(C([H])=C2C(C(=O)N5C([H])([H])C([H])([H])O[C@]5(C([H])([H])[H])C2([H])[H])=C1O[H])C4([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H35NO13/c1-12-15(36)3-4-19(46-12)47-18-9-16(37)22-28(40)25-29(41)24-20-13(7-14-10-34(2)35(5-6-45-34)33(42)21(14)27(20)39)8-17-23(24)31(44-11-43-17)32(25)48-30(22)26(18)38/h7,12,15-19,26,36-39,41H,3-6,8-11H2,1-2H3/t12-,15-,16-,17-,18-,19-,26-,34+/m0/s1

> <INCHI_KEY>
SERZVTAEVZZGKX-UHFFFAOYSA-N

> <FORMULA>
C34H35NO13

> <MOLECULAR_WEIGHT>
665.648

> <EXACT_MASS>
665.210840191

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.53440645894455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,8S,9S,17S,23R)-2,6,9,30-tetrahydroxy-8-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.7634733529999993

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.959677425451165

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.044436490708831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.341937765811246

> <JCHEM_POLAR_SURFACE_AREA>
193.90999999999997

> <JCHEM_REFRACTIVITY>
165.62129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,8S,9S,17S,23R)-2,6,9,30-tetrahydroxy-8-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 91  0  0  0  0  0  0  0  0999 V2000
   -8.6967    1.6770    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286    0.6787    1.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8470    1.2658    0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1740    0.4554   -0.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8407    0.2676    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    0.7758   -0.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2561    1.9542   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    2.3659   -1.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4587    2.6811   -2.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    1.1983   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -0.0526   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -1.0425   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7676    1.4221   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    2.5775   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4200   -1.7651   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7514    1.7488   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    1.7605    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    2.8398    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    1.6563    0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    2.6406    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    1.8507    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621    0.5253    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067    0.3672    0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1793   -0.0101    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304   -0.7000   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -2.9710   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -3.1098   -0.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8060   -4.3023   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -4.3489   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -3.3058   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.3292   -1.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4098   -1.5586   -0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9340   -0.8209   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2988   -1.5096    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9573   -0.5182    1.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1916   -0.0950    1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3187    2.4173    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760    1.1922    3.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594    2.2525    3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0734    0.3297    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1626    0.9652   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    1.2087   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    2.8192   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    1.6873    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    3.1939   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    3.6714   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    2.6493   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -2.7091   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    2.6593    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.4975    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733    2.9956   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809    2.1536   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462    2.0519    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400    0.5169    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   -1.1069    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    0.3614    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -1.6839    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -0.6460   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -3.8701   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -2.7423   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -3.0344    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -5.3012   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -4.3510   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.5004   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -2.3056   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9045   -0.5505   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383   -1.5203   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511   -2.2931    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -1.9324    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0780   -0.9325    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5778   -0.6317    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
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 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 23 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 43 44  1  0
  4 45  1  0
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 19 13  1  0
 37 25  1  0
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  1 51  1  0
  2 52  1  1
  4 53  1  6
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  8 57  1  1
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 46 81  1  0
 47 82  1  1
 48 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.697   1.677   2.909  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.029   0.679   1.992  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.847   1.266   0.765  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.174   0.455  -0.139  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.841   0.268   0.221  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.964   0.776  -0.769  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.256   1.954  -0.164  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.055   2.366  -1.018  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.459   2.681  -2.295  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.142   1.198  -0.963  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.677  -0.053  -1.070  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.798  -1.042  -1.004  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.506  -0.890  -0.849  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.263  -2.029  -0.802  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.615  -1.902  -0.641  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.239  -0.649  -0.528  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.480   0.492  -0.574  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.934   1.731  -0.488  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.093   0.346  -0.735  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.768   1.422  -0.796  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.317   2.578  -0.701  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.699  -0.584  -0.589  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.420  -1.765  -0.801  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.772  -1.795  -0.702  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.447  -0.624  -0.389  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.765   0.544  -0.179  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.349   0.579  -0.278  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.751   1.749  -0.050  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.507   1.761   0.162  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.929   2.840   0.358  0.00  0.00           O+0
HETATM   31  N   UNK     0       7.931   1.656   0.260  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.961   2.641   0.121  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.188   1.851   0.552  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.862   0.525   0.383  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.507   0.367   0.551  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.179  -0.010   1.995  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.930  -0.700  -0.314  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.679  -2.971  -1.246  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.454  -3.110  -0.448  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.806  -4.302  -0.545  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.662  -4.349  -1.287  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.256  -3.306  -0.909  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.120  -0.329  -1.250  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.410  -1.559  -0.641  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.934  -0.821  -0.311  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.299  -1.510   0.970  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.957  -0.518   1.896  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.192  -0.095   1.451  0.00  0.00           O+0
HETATM   49  H   UNK     0      -9.319   2.417   2.330  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.376   1.192   3.637  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.959   2.252   3.483  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.073   0.330   2.443  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.163   0.965  -1.128  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.582   1.209  -1.615  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.922   2.819  -0.029  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.848   1.687   0.833  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.571   3.194  -0.479  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.401   3.671  -2.427  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.607   2.649  -0.503  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.334  -2.709  -0.862  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.013   2.659   0.189  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.774   3.498   0.797  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.073   2.996  -0.912  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.081   2.154  -0.052  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.346   2.052   1.630  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.840   0.517   2.711  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.186  -1.107   2.102  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.150   0.361   2.199  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.180  -1.684   0.137  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.298  -0.646  -1.369  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.332  -3.870  -1.264  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.370  -2.742  -2.310  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.778  -3.034   0.647  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.133  -5.301  -1.047  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.824  -4.351  -2.379  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.358  -0.500  -2.346  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.996  -2.306  -1.132  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.905  -0.551  -0.812  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.438  -1.520  -1.024  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.051  -2.293   0.721  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.430  -1.932   1.512  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.078  -0.933   2.911  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.578  -0.632   0.731  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   47   52                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   45   53                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   43   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9   10   57                                             
CONECT    9    8   58                                                       
CONECT   10    8   11   20                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   42                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   59                                                       
CONECT   19   17   20   13                                                  
CONECT   20   19   21   10                                                  
CONECT   21   20                                                            
CONECT   22   16   23   27                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   22                                                  
CONECT   28   27   61                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   62   63                                             
CONECT   33   32   34   64   65                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37   31                                             
CONECT   36   35   66   67   68                                             
CONECT   37   35   25   69   70                                             
CONECT   38   23   39   71   72                                             
CONECT   39   38   40   15   73                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   74   75                                             
CONECT   42   41   14                                                       
CONECT   43   11   44    6   76                                             
CONECT   44   43   77                                                       
CONECT   45    4   46   78   79                                             
CONECT   46   45   47   80   81                                             
CONECT   47   46   48    2   82                                             
CONECT   48   47   83                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   18                                                            
CONECT   60   24                                                            
CONECT   61   28                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   43                                                            
CONECT   77   44                                                            
CONECT   78   45                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
CONECT   83   48                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  182    0
END

RDKit          3D

83 91  0  0  0  0  0  0  0  0999 V2000
   -8.6967    1.6770    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₃₅NO₁₃

Average Mass

665.6480 Da

Monoisotopic Mass

665.21084 Da

IUPAC Name

(6S,8S,9S,17S,23R)-2,6,9,30-tetrahydroxy-8-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC1CC(O)C2=C(OC3=C(C(O)=C4C5=C3OCOC5CC3=CC5=C(C(O)=C43)C(=O)N3CCOC3(C)C5)C2=O)C1O

InChI Identifier

InChI=1S/C34H35NO13/c1-12-15(36)3-4-19(46-12)47-18-9-16(37)22-28(40)25-29(41)24-20-13(7-14-10-34(2)35(5-6-45-34)33(42)21(14)27(20)39)8-17-23(24)31(44-11-43-17)32(25)48-30(22)26(18)38/h7,12,15-19,26,36-39,41H,3-6,8-11H2,1-2H3

InChI Key

SERZVTAEVZZGKX-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
Amycolatopsis	NPAtlas	15015727

Species Where Detected

Species Name	Source	Reference
Amycolatopsis sp. ML630-mF1	KNApSAcK Database	22123792

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	1.29	ALOGPS
logP	1.76	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	165.62 m³·mol⁻¹	ChemAxon
Polarizability	69.53 Å³	ChemAxon
Number of Rings	9	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

NPA000192

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015022

Chemspider ID

8502540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10327079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kunimoto S, Lu J, Esumi H, Yamazaki Y, Kinoshita N, Honma Y, Hamada M, Ohsono M, Ishizuka M, Takeuchi T: Kigamicins, novel antitumor antibiotics. I. Taxonomy, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 2003 Dec;56(12):1004-11. doi: 10.7164/antibiotics.56.1004. [PubMed:15015727 ]

Showing NP-Card for Kigamicin A (NP0005189)

MOL for NP0005189 (Kigamicin A)

3D MOL for NP0005189 (Kigamicin A)

3D SDF for NP0005189 (Kigamicin A)

3D-SDF for NP0005189 (Kigamicin A)

PDB for NP0005189 (Kigamicin A)

3D PDB for NP0005189 (Kigamicin A)

SMILES for NP0005189 (Kigamicin A)

INCHI for NP0005189 (Kigamicin A)

Structure for NP0005189 (Kigamicin A)

3D Structure for NP0005189 (Kigamicin A)