NP-MRD: Showing NP-Card for 30-hydroxyrifamycin W hemiacetal (NP0019175)

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Record Information

Version

2.0

Created at

2021-01-06 04:45:23 UTC

Updated at

2021-07-15 17:30:15 UTC

NP-MRD ID

NP0019175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

30-hydroxyrifamycin W hemiacetal

Provided By

NPAtlas

Description

30-hydroxyrifamycin W hemiacetal is found in Amycolatopsis mediterranei S699. Based on a literature review very few articles have been published on (2Z,16Z,18Z,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,15,21,23,27,28-heptahydroxy-16-(hydroxymethyl)-3,7,20,22,24,29-hexamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]Triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107443D          

 91 94  0  0  0  0            999 V2000
   -3.7314   -2.4264   -3.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -2.0437   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.9025   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -2.4705   -0.7676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4815   -2.4049   -1.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7030   -2.5186   -2.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -3.4406   -1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -3.2643    0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2968   -3.2403    1.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1176   -4.2343    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -3.5805    0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6189   -3.5664    1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -1.9816    0.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3040   -1.8767   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -1.7426    1.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1635   -1.4366    2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -0.6400    0.6652 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0416   -1.2365    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    0.5991    1.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6028    0.5281    2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.8812    0.6905 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2456    2.0208    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.9191   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.8337   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    4.2187   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    4.8824   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    6.3633   -0.5958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3894    6.5189   -0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    4.3321    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    5.2296    1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    3.0628    1.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    2.4355    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    1.8160   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    0.9984   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9651    0.7979   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    1.4678    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    1.3756    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    2.0698    2.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135    0.6019    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253    0.5289    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -0.0552    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761   -0.8363    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -0.0053   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -0.8918   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -0.5405   -2.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    2.2817    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    2.7996    2.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -1.9913   -4.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -2.0123   -4.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -3.5266   -3.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -3.9949   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -1.5652   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6925   -3.4476   -3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -4.1535    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.2414    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2240   -5.2119    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -4.4054    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.5705   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -2.7710    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -1.1869    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -2.1590   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -0.8994   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.6758   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.6958    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.8486    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -0.3915   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -1.1551    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.7034    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -2.3059    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.6695    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    1.3499    3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.7122    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    1.6816    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    1.4731   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    3.0820   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.0686   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    2.4595   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8228   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    6.9665    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    6.6526   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    6.9915   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    2.5727    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.8500   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    1.9914    3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775   -0.0463    3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683    0.0105    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    1.5602    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228   -1.3908   -0.8072 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
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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  8 13  1  0  0  0  0
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M  END

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   -3.7314   -2.4264   -3.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -2.0437   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.9025   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8187    1.8812    0.6905 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2456    2.0208    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107443D          

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M  END
> <DATABASE_ID>
NP0019175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])[H])C([H])([H])O[H])=C([H])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H43NO12/c1-13-8-7-9-19(12-37)34(46)36-21-11-22(38)23-24(30(43)16(4)31(44)25(23)32(21)45)27(40)14(2)10-20-29(42)18(6)33(48-35(20)47)17(5)28(41)15(3)26(13)39/h7-11,13,15,17-18,20,26,28-29,33,35,37,39,41-44,47H,12H2,1-6H3,(H,36,46)/b8-7-,14-10-,19-9-/t13-,15+,17+,18+,20-,26-,28+,29+,33-,35+/m0/s1

> <INCHI_KEY>
NZERIUXDYBBUIR-VDNVPDQCSA-N

> <FORMULA>
C35H43NO12

> <MOLECULAR_WEIGHT>
669.724

> <EXACT_MASS>
669.278525829

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.42406132196321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2Z,16Z,18Z,20S,21S,22R,23R,24R,25S,27R,28R,29R)-6,8,21,23,27,28-hexahydroxy-16-(hydroxymethyl)-3,7,20,22,24,29-hexamethyl-26-oxa-14-azatetracyclo[23.2.2.1^{9,13}.0^{5,10}]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,30-tetrone

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.8031101136666674

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.774418393871611

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.63772492418629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9855714118131127

> <JCHEM_POLAR_SURFACE_AREA>
231.14999999999998

> <JCHEM_REFRACTIVITY>
178.39490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2Z,16Z,18Z,20S,21S,22R,23R,24R,25S,27R,28R,29R)-6,8,21,23,27,28-hexahydroxy-16-(hydroxymethyl)-3,7,20,22,24,29-hexamethyl-26-oxa-14-azatetracyclo[23.2.2.1^{9,13}.0^{5,10}]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,30-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
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   -0.2968   -3.2403    1.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3040   -1.8767   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -1.7426    1.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1635   -1.4366    2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -0.6400    0.6652 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0416   -1.2365    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    0.5991    1.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6028    0.5281    2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.8812    0.6905 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2456    2.0208    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.9191   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.8337   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    4.2187   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    4.8824   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    6.3633   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9416    5.2296    1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2253    0.5289    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2761   -0.8363    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -0.0053   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -0.8918   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1484    2.7996    2.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2240   -5.2119    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -4.4054    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.5705   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -2.7710    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -1.1869    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -2.1590   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -0.8994   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.6758   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.6958    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.8486    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -0.3915   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -1.1551    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.7034    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -2.3059    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.6695    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    1.3499    3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.7122    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    1.6816    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    1.4731   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    3.0820   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.0686   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    2.4595   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8228   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    6.9665    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    6.6526   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    6.9915   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    2.5727    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.8500   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    1.9914    3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775   -0.0463    3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683    0.0105    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    1.5602    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228   -1.3908   -0.8072 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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  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
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 37 47  1  0
 47 48  2  0
 45  2  1  0
 11  4  1  0
 47 32  1  0
 44 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  4 53  1  1
  5 54  1  6
  6 55  1  0
  8 56  1  1
  9 57  1  1
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 12 62  1  0
 13 63  1  6
 14 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  1
 16 68  1  0
 17 69  1  6
 18 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  1
 20 74  1  0
 21 75  1  1
 22 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 31 85  1  0
 33 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 43 91  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.731  -2.426  -3.892  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.595  -2.044  -2.418  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.833  -2.902  -1.743  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.825  -2.470  -0.768  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.482  -2.405  -1.536  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.703  -2.519  -2.909  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.369  -3.441  -1.184  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.908  -3.264   0.129  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.297  -3.240   1.019  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.118  -4.234   2.123  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.572  -3.580   0.260  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.619  -3.566   1.150  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.649  -1.982   0.085  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.304  -1.877  -1.279  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.712  -1.743   1.119  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.163  -1.437   2.366  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.624  -0.640   0.665  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.042  -1.236   0.776  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.634   0.599   1.522  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.603   0.528   2.500  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.819   1.881   0.691  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.246   2.021   0.231  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.837   1.919  -0.373  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.756   2.834  -1.308  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.812   4.219  -1.010  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.934   4.882  -0.279  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.717   6.363  -0.596  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.389   6.519  -0.937  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.160   4.332   0.822  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.942   5.230   1.764  0.00  0.00           O+0
HETATM   31  N   UNK     0       0.618   3.063   1.070  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.594   2.436   0.511  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.613   1.816  -0.664  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.752   0.998  -1.167  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.401   0.555  -2.353  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.965   0.798  -0.433  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.971   1.468   0.792  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.033   1.376   1.699  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.011   2.070   2.920  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.114   0.602   1.404  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.225   0.529   2.388  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.104  -0.055   0.223  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.276  -0.836   0.009  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.073  -0.005  -0.729  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.265  -0.892  -1.883  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.297  -0.541  -2.591  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.834   2.282   1.287  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.148   2.800   2.456  0.00  0.00           O+0
HETATM   49  H   UNK     0      -2.926  -1.991  -4.470  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.674  -2.012  -4.306  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.830  -3.527  -3.968  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.959  -3.995  -1.930  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.065  -1.565  -0.244  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.084  -1.418  -1.356  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.693  -3.448  -3.220  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.560  -4.154   0.289  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.443  -2.241   1.469  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.668  -3.928   2.847  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.224  -5.212   1.703  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.070  -4.405   2.660  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.459  -4.571  -0.178  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.629  -2.771   1.748  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.907  -1.187   0.300  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.370  -2.159  -1.187  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.217  -0.899  -1.756  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.906  -2.676  -1.988  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.282  -2.696   1.245  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.700  -1.849   3.086  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.524  -0.392  -0.396  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.383  -1.155   1.842  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.766  -0.703   0.170  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.061  -2.306   0.530  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.651   0.670   2.008  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.673   1.350   3.018  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.630   2.712   1.395  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.973   1.682   0.956  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.322   1.473  -0.739  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.462   3.082  -0.005  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.112   1.069  -0.361  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.635   2.459  -2.384  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.637   4.823  -1.446  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.998   6.966   0.290  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.398   6.653  -1.413  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.307   6.992  -1.813  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.303   2.573   1.834  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.191   1.850  -1.492  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.781   1.991   3.559  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.978  -0.046   3.289  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.068   0.011   1.885  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.565   1.560   2.580  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.423  -1.391  -0.807  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5   11   53                                             
CONECT    5    4    6    7   54                                             
CONECT    6    5   55                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13   56                                             
CONECT    9    8   10   11   57                                             
CONECT   10    9   58   59   60                                             
CONECT   11    9   12    4   61                                             
CONECT   12   11   62                                                       
CONECT   13    8   14   15   63                                             
CONECT   14   13   64   65   66                                             
CONECT   15   13   16   17   67                                             
CONECT   16   15   68                                                       
CONECT   17   15   18   19   69                                             
CONECT   18   17   70   71   72                                             
CONECT   19   17   20   21   73                                             
CONECT   20   19   74                                                       
CONECT   21   19   22   23   75                                             
CONECT   22   21   76   77   78                                             
CONECT   23   21   24   79                                                  
CONECT   24   23   25   80                                                  
CONECT   25   24   26   81                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   82   83                                             
CONECT   28   27   84                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   85                                                  
CONECT   32   31   33   47                                                  
CONECT   33   32   34   86                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38   47                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   87                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40   88   89   90                                             
CONECT   42   40   43   44                                                  
CONECT   43   42   91                                                       
CONECT   44   42   45   36                                                  
CONECT   45   44   46    2                                                  
CONECT   46   45                                                            
CONECT   47   37   48   32                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   39                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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  3 52  1  0
  4 53  1  1
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  9 57  1  1
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 33 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 43 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃NO₁₂

Average Mass

669.7240 Da

Monoisotopic Mass

669.27853 Da

IUPAC Name

(1S,2Z,16Z,18Z,20S,21S,22R,23R,24R,25S,27R,28R,29R)-6,8,21,23,27,28-hexahydroxy-16-(hydroxymethyl)-3,7,20,22,24,29-hexamethyl-26-oxa-14-azatetracyclo[23.2.2.1^{9,13}.0^{5,10}]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,30-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](O)C2\C=C(C)/C(=O)C3=C4C(=O)C=C(NC(=O)\C(CO)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O)C(=O)C4=C(O)C(C)=C3O

InChI Identifier

InChI=1S/C35H43NO12/c1-13-8-7-9-19(12-37)34(46)36-21-11-22(38)23-24(30(43)16(4)31(44)25(23)32(21)45)27(40)14(2)10-20-29(42)18(6)33(48-35(20)47)17(5)28(41)15(3)26(13)39/h7-11,13,15,17-18,20,26,28-29,33,35,37,39,41-44,47H,12H2,1-6H3,(H,36,46)/b8-7-,14-10-,19-9-/t13-,15+,17+,18+,20?,26-,28+,29+,33-,35?/m0/s1

InChI Key

NZERIUXDYBBUIR-VDNVPDQCSA-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
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 mediterranei S699	NPAtlas	30714736

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	1.67	ALOGPS
logP	1.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	178.39 m³·mol⁻¹	ChemAxon
Polarizability	68.42 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	No	ChemAxon

External Links

NPAtlas ID

NPA026727

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 30-hydroxyrifamycin W hemiacetal (NP0019175)

MOL for NP0019175 (30-hydroxyrifamycin W hemiacetal)

3D MOL for NP0019175 (30-hydroxyrifamycin W hemiacetal)

3D SDF for NP0019175 (30-hydroxyrifamycin W hemiacetal)

3D-SDF for NP0019175 (30-hydroxyrifamycin W hemiacetal)

PDB for NP0019175 (30-hydroxyrifamycin W hemiacetal)

3D PDB for NP0019175 (30-hydroxyrifamycin W hemiacetal)

SMILES for NP0019175 (30-hydroxyrifamycin W hemiacetal)

INCHI for NP0019175 (30-hydroxyrifamycin W hemiacetal)

Structure for NP0019175 (30-hydroxyrifamycin W hemiacetal)

3D Structure for NP0019175 (30-hydroxyrifamycin W hemiacetal)