NP-MRD: Showing NP-Card for Rifamycinoside B (NP0019177)

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Record Information

Version

2.0

Created at

2021-01-06 04:45:27 UTC

Updated at

2021-07-15 17:30:16 UTC

NP-MRD ID

NP0019177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rifamycinoside B

Provided By

NPAtlas

Description

Rifamycinoside B is found in Amycolatopsis mediterranei S699. Based on a literature review very few articles have been published on (8S,11S,12S,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,13,15,17,23-pentahydroxy-3,8,12,14,16,18,22-heptamethyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-7,30-dioxa-24-azatetracyclo[23.3.1.1⁸,¹¹.0⁵,²⁸]Triaconta-1(28),2,4,19,21,23,25-heptaene-6,27,29-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107443D          

109113  0  0  0  0            999 V2000
   -5.1575    5.9218    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    4.9328    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    4.3457    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    3.0301    1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    1.9340    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    1.8758    0.7396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4743    2.6964    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    0.4547    0.6578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4534   -0.2320    1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.3724   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0710    0.3977   -1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -1.3802   -0.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6012   -2.0336    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -2.4161   -1.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1389   -2.4094   -2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -2.4728   -0.9348 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4756   -3.8776    0.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4477   -2.5465   -0.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5335   -2.6259   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -1.4568    0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -0.5355    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -0.8080    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.8469    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.4064    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    0.7217    0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221   -0.0539    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5254   -1.3957    0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -1.8998    1.2731 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4096   -3.4134    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313   -1.3976    1.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8808   -0.4539    2.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554   -0.7146   -0.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -1.5549   -1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.4389   -0.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1731    1.1540   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    2.6557    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    3.3191   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    3.3184   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    4.6078   -0.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    2.7593   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.4838    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    1.0315    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -0.0843    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.8841   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    3.0972   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    3.8775   -1.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    4.8271   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    6.0299   -1.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    3.5645   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    4.7108   -1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -2.5311   -0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    6.5219    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902    5.3935    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    6.6433   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    4.9264    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7823    0.9786    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539    2.3559   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    3.1993    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    2.0100    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323    3.3806    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316    0.4671    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182   -0.7329    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841   -1.0330   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298   -0.1912   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    1.2948   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7282   -4.0035   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -5.7974   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -5.2777   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -4.6484    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -4.3660   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -5.5658    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -4.2708    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -3.7691    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -4.5436    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -2.9420   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -3.3159   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.5819   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    0.1050   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -1.7240    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5006   -3.7907    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2558    1.2757   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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   -3.9525    4.9328    0.5526 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>
NP0019177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])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@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@](OC2=O)(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])=C([H])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H53NO15/c1-15-10-9-11-16(2)37(51)41-22-14-23(42)25-26(33(22)48)31(46)20(6)36(54-39-35(50)34(49)32(47)21(7)53-39)27(25)38(52)56-40(8)13-12-24(55-40)17(3)29(44)19(5)30(45)18(4)28(15)43/h9-11,14-15,17-19,21,24,28-30,32,34-35,39,43-47,49-50H,12-13H2,1-8H3,(H,41,51)/b10-9-,16-11-/t15-,17+,18+,19-,21-,24-,28-,29+,30+,32-,34+,35+,39-,40-/m0/s1

> <INCHI_KEY>
WELZFORFRLYQLJ-CRXKPFPVSA-N

> <FORMULA>
C40H53NO15

> <MOLECULAR_WEIGHT>
787.856

> <EXACT_MASS>
787.341520011

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.55105515970071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,11S,12S,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,13,15,17-tetrahydroxy-3,8,12,14,16,18,22-heptamethyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-7,30-dioxa-24-azatetracyclo[23.3.1.1^{8,11}.0^{5,28}]triaconta-1(28),2,4,19,21,25-hexaene-6,23,27,29-tetrone

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.9437430796666686

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.982592913921781

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.746923343970839

> <JCHEM_PKA_STRONGEST_BASIC>
-2.995751586200927

> <JCHEM_POLAR_SURFACE_AREA>
258.84

> <JCHEM_REFRACTIVITY>
202.4752000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,11S,12S,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,13,15,17-tetrahydroxy-3,8,12,14,16,18,22-heptamethyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-7,30-dioxa-24-azatetracyclo[23.3.1.1^{8,11}.0^{5,28}]triaconta-1(28),2,4,19,21,25-hexaene-6,23,27,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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    3.3515   -3.3159   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.5819   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    0.1050   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -1.7240    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874   -3.9139    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -3.5895    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -3.7907    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782   -2.1987    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886   -0.5357    2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -0.2221   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -1.0034   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958    1.0206    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247    1.7842   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    2.8898    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    3.3444   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    4.3902    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    5.0962   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    1.2757   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    3.8080   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 29 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 50 54  1  0
 54 55  2  0
 23 56  1  0
 52  2  1  0
 56 20  1  0
 46 28  1  0
 39 31  1  0
 54 45  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  4 61  1  0
  5 62  1  0
  6 63  1  6
  7 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  6
  9 68  1  0
 10 69  1  6
 11 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  1
 13 74  1  0
 14 75  1  1
 15 76  1  0
 15 77  1  0
 15 78  1  0
 16 79  1  1
 17 80  1  0
 18 81  1  6
 19 82  1  0
 19 83  1  0
 19 84  1  0
 20 85  1  6
 21 86  1  0
 21 87  1  0
 22 88  1  0
 22 89  1  0
 24 90  1  0
 24 91  1  0
 24 92  1  0
 31 93  1  6
 33 94  1  1
 34 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  1
 36 99  1  0
 37100  1  1
 38101  1  0
 39102  1  1
 40103  1  0
 42104  1  0
 42105  1  0
 42106  1  0
 44107  1  0
 49108  1  0
 51109  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      -5.157   5.922   0.515  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.953   4.933   0.553  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.929   4.346   1.734  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.463   3.030   1.927  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.135   1.934   1.606  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.314   1.876   0.740  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.474   2.696   1.326  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.795   0.455   0.658  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.453  -0.232   1.821  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.281  -0.372  -0.500  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.071   0.398  -1.743  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.252  -1.380  -0.125  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.601  -2.034   1.099  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.793  -2.416  -1.023  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.139  -2.409  -2.469  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.258  -2.473  -0.935  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.809  -1.455  -1.766  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.667  -3.796  -1.294  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.329  -4.933  -0.560  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.188  -3.811  -0.944  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.102  -4.460   0.388  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.476  -3.878   0.686  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.448  -2.547  -0.033  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.534  -2.626  -1.107  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.508  -1.457   0.777  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.395  -0.536   1.231  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.236  -0.808   2.125  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.356   0.847   0.642  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.595   1.406   0.544  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.740   0.722   0.953  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.522  -0.054   0.071  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.525  -1.396   0.275  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.305  -1.900   1.273  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.410  -3.413   1.016  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.731  -1.398   1.288  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.881  -0.454   2.296  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.955  -0.715  -0.049  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.809  -1.555  -1.122  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.944   0.439  -0.069  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.173   1.154  -1.231  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.759   2.656   0.037  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.080   3.319  -0.065  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.647   3.318  -0.370  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.751   4.608  -0.908  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.374   2.759  -0.278  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.174   1.484   0.241  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.174   1.032   0.269  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.696  -0.084   0.700  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.290   1.884  -0.246  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.165   3.097  -0.759  0.00  0.00           C+0
HETATM   51  N   UNK     0      -2.309   3.878  -1.274  0.00  0.00           N+0
HETATM   52  C   UNK     0      -3.086   4.827  -0.568  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.969   6.030  -1.146  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.224   3.564  -0.774  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.718   4.711  -1.192  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.240  -2.531  -0.748  0.00  0.00           O+0
HETATM   57  H   UNK     0      -5.138   6.522   1.441  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.090   5.394   0.410  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.950   6.643  -0.317  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.281   4.926   2.662  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.468   2.783   2.402  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.782   0.979   2.013  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.054   2.356  -0.197  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.044   3.199   0.520  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.188   2.010   1.827  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.132   3.381   2.126  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.932   0.467   0.656  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.218  -0.733   2.161  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.184  -1.033  -0.740  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.430  -0.191  -2.608  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.770   1.295  -1.750  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.079   0.855  -1.882  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.369  -0.763   0.234  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.642  -3.012   0.988  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.102  -3.439  -0.641  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.718  -3.389  -2.882  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.226  -2.550  -2.668  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.640  -1.666  -3.092  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.931  -2.258   0.095  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.273  -0.631  -1.490  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.728  -4.003  -2.384  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.633  -5.797  -0.453  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.233  -5.278  -1.122  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.657  -4.648   0.459  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.390  -4.366  -1.714  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.237  -5.566   0.315  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.633  -4.271   1.166  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.575  -3.769   1.785  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.291  -4.544   0.344  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.145  -2.942  -2.088  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.352  -3.316  -0.816  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.906  -1.582  -1.223  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.056   0.105  -0.953  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.866  -1.724   2.286  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.587  -3.914   1.994  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.312  -3.590   0.396  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.501  -3.791   0.504  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.478  -2.199   1.468  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.189  -0.536   2.973  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.965  -0.222  -0.048  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.880  -1.003  -1.946  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.196   1.021   0.863  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.925   1.784  -1.048  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.709   2.890   0.737  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.520   3.344  -1.054  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.931   4.390   0.266  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.604   5.096  -1.027  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.256   1.276  -0.103  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.695   3.808  -2.333  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   52                                                  
CONECT    3    2    4   60                                                  
CONECT    4    3    5   61                                                  
CONECT    5    4    6   62                                                  
CONECT    6    5    7    8   63                                             
CONECT    7    6   64   65   66                                             
CONECT    8    6    9   10   67                                             
CONECT    9    8   68                                                       
CONECT   10    8   11   12   69                                             
CONECT   11   10   70   71   72                                             
CONECT   12   10   13   14   73                                             
CONECT   13   12   74                                                       
CONECT   14   12   15   16   75                                             
CONECT   15   14   76   77   78                                             
CONECT   16   14   17   18   79                                             
CONECT   17   16   80                                                       
CONECT   18   16   19   20   81                                             
CONECT   19   18   82   83   84                                             
CONECT   20   18   21   56   85                                             
CONECT   21   20   22   86   87                                             
CONECT   22   21   23   88   89                                             
CONECT   23   22   24   25   56                                             
CONECT   24   23   90   91   92                                             
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   46                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39   93                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35   94                                             
CONECT   34   33   95   96   97                                             
CONECT   35   33   36   37   98                                             
CONECT   36   35   99                                                       
CONECT   37   35   38   39  100                                             
CONECT   38   37  101                                                       
CONECT   39   37   40   31  102                                             
CONECT   40   39  103                                                       
CONECT   41   29   42   43                                                  
CONECT   42   41  104  105  106                                             
CONECT   43   41   44   45                                                  
CONECT   44   43  107                                                       
CONECT   45   43   46   54                                                  
CONECT   46   45   47   28                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  108                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52  109                                                  
CONECT   52   51   53    2                                                  
CONECT   53   52                                                            
CONECT   54   50   55   45                                                  
CONECT   55   54                                                            
CONECT   56   23   20                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   31                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   44                                                            
CONECT  108   49                                                            
CONECT  109   51                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  226    0
END

RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
   -5.1575    5.9218    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    4.9328    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    4.3457    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    3.0301    1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    1.9340    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    1.8758    0.7396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4743    2.6964    1.3259 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

C₄₀H₅₃NO₁₅

Average Mass

787.8560 Da

Monoisotopic Mass

787.34152 Da

IUPAC Name

(8S,11S,12S,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,13,15,17-tetrahydroxy-3,8,12,14,16,18,22-heptamethyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-7,30-dioxa-24-azatetracyclo[23.3.1.1^{8,11}.0^{5,28}]triaconta-1(28),2,4,19,21,25-hexaene-6,23,27,29-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]/C1=C([H])/[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@]2([H])CC[C@@](C)(O2)OC(=O)C2=C(O[C@]3([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]3([H])O)C(C)=C(O)C3=C2C(=O)C=C(N=C(O)/C(C)=C\1/[H])C3=O

InChI Identifier

InChI=1S/C40H53NO15/c1-15-10-9-11-16(2)37(51)41-22-14-23(42)25-26(33(22)48)31(46)20(6)36(54-39-35(50)34(49)32(47)21(7)53-39)27(25)38(52)56-40(8)13-12-24(55-40)17(3)29(44)19(5)30(45)18(4)28(15)43/h9-11,14-15,17-19,21,24,28-30,32,34-35,39,43-47,49-50H,12-13H2,1-8H3,(H,41,51)/b10-9-,16-11-/t15-,17+,18+,19-,21-,24-,28-,29+,30+,32-,34+,35+,39-,40-/m0/s1

InChI Key

WELZFORFRLYQLJ-CRXKPFPVSA-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 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	1.55	ALOGPS
logP	1.94	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	258.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	202.48 m³·mol⁻¹	ChemAxon
Polarizability	81.55 Å³	ChemAxon
Number of Rings	5	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

NPA026730

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 Rifamycinoside B (NP0019177)

MOL for NP0019177 (Rifamycinoside B)

3D MOL for NP0019177 (Rifamycinoside B)

3D SDF for NP0019177 (Rifamycinoside B)

3D-SDF for NP0019177 (Rifamycinoside B)

PDB for NP0019177 (Rifamycinoside B)

3D PDB for NP0019177 (Rifamycinoside B)

SMILES for NP0019177 (Rifamycinoside B)

INCHI for NP0019177 (Rifamycinoside B)

Structure for NP0019177 (Rifamycinoside B)

3D Structure for NP0019177 (Rifamycinoside B)