NP-MRD: Showing NP-Card for Bafilomycin C2 (NP0062190)

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Record Information

Version

2.0

Created at

2022-04-28 06:50:52 UTC

Updated at

2022-04-28 06:50:52 UTC

NP-MRD ID

NP0062190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bafilomycin C2

Description

(2E)-4-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-4-oxobut-2-enoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Bafilomycin C2 is found in Streptomyces griseus T-1922. Based on a literature review very few articles have been published on (2E)-4-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-4-oxobut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208502D          

 52 53  0  0  1  0            999 V2000
   -4.4787    6.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9484    6.1847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1359    6.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6056    5.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    4.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    4.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    2.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0771    3.0837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7949    3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252    4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    5.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733    5.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    5.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    2.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289    1.6765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2986    1.0445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4862    1.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9559    0.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -0.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5269   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -4.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -1.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6704   -0.6817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6704    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    4.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    7.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    6.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965    7.5919    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  1  0  0  0
 19 20  1  0  0  0  0
 11 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 37  1  0  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  6  0  0  0
 24 42  1  6  0  0  0
 42 43  1  0  0  0  0
 23 44  1  6  0  0  0
 22 45  1  6  0  0  0
 21 46  1  6  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  1  0  0  0  0
  3 50  1  6  0  0  0
  2 51  1  1  0  0  0
  1 52  1  6  0  0  0
M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
   -1.6206   -0.3614   -4.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -1.1086   -3.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -0.4268   -2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    0.6661   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.6271   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    3.0365   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    1.4468   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    0.3145   -1.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5687   -0.9480   -2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1280    0.0211    0.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5524   -1.2932    0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.3498    1.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3095    1.7769    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686   -0.5735    2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -1.6469    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177   -2.9364    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -1.6508    2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.6473    3.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.3597    2.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.9445    1.3674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9071    1.7902    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    3.1239    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.0121    0.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4429   -0.9631    0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2432   -1.9186   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -0.5253    1.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4839   -1.8024    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.3146    0.7580 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6138    1.7103    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -0.2761   -0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4844   -0.7766   -1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    0.0150   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    0.8049   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.3465   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2791    1.3945    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    1.9110   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.3874   -1.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722    2.9903   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229    3.4181   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9869    4.4950   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    4.9087   -1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8157    5.0582    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.8508    0.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1417   -1.2380    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -1.8526    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540   -3.2494    0.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0697   -3.9757    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -3.4426    2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -1.3179    0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -0.6885   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.1176   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -2.3685   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -0.1211   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.5511   -4.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1106   -2.6406    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6396   -0.6939   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.5195   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.7428   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.5615    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    1.3539   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    0.0712   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    3.4028    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    2.9750   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9224    5.4057    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495   -0.4147    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489   -1.6741    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208502D          

 52 53  0  0  1  0            999 V2000
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   -2.2414   -0.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5269   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -4.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4256    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 41  1  6  0  0  0
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 22 45  1  6  0  0  0
 21 46  1  6  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  1  0  0  0  0
  3 50  1  6  0  0  0
  2 51  1  1  0  0  0
  1 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(OC)/C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(C[C@@H](OC(=O)\C=C\C(O)=O)[C@H](C)[C@H](O1)C(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20+/t25-,26+,27-,28-,29-,30-,32+,35-,36+,37+,38+,40+/m0/s1

> <INCHI_KEY>
JJWSROGFOAZFRD-PDZHDRTLSA-N

> <FORMULA>
C40H62O12

> <MOLECULAR_WEIGHT>
734.924

> <EXACT_MASS>
734.424127436

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -8.360  12.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.370  11.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.854  11.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.864  10.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.391   9.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.401   8.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.927   6.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.444   6.291   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.434   7.471   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.971   4.844   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.487   4.577   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.477   5.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.951   7.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.940   8.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.414   9.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.404  11.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.877  12.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.920  10.743   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.994   5.489   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.984   6.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.014   3.129   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.024   1.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.508   2.217   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.518   1.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.184   0.267   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.184  -1.273   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.850  -2.043   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.850  -3.583   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.184  -4.353   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.517  -4.353   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.517  -5.893   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.183  -6.663   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.183  -8.203   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.151  -5.893   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.851  -1.273   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.851   0.267   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.519  -1.273   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.185  -3.583   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.518  -3.583   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.528   2.217   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.011   1.950   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.981   3.664   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.551   0.503   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.531   2.862   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.938   5.379   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.464   3.932   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.907   8.918   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.327  13.259   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.844  12.992   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.834  14.172   0.000  0.00  0.00           C+0
CONECT    1    2   17   52                                                  
CONECT    2    1    3   51                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   47                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    1                                                       
CONECT   18   16                                                            
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21   11   22   46                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24   44                                                  
CONECT   24   23   25   37   42                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   26   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   24                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35                                                            
CONECT   42   24   43                                                       
CONECT   43   42                                                            
CONECT   44   23                                                            
CONECT   45   22                                                            
CONECT   46   21                                                            
CONECT   47    7   48                                                       
CONECT   48   47                                                            
CONECT   49    5                                                            
CONECT   50    3                                                            
CONECT   51    2                                                            
CONECT   52    1                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2E)-4-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-4-oxobut-2-enoate	Generator

Chemical Formula

C₄₀H₆₂O₁₂

Average Mass

734.9240 Da

Monoisotopic Mass

734.42413 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(OC)/C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(C[C@@H](OC(=O)\C=C\C(O)=O)[C@H](C)[C@H](O1)C(C)C)OC

InChI Identifier

InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20+/t25-,26+,27-,28-,29-,30-,32+,35-,36+,37+,38+,40+/m0/s1

InChI Key

JJWSROGFOAZFRD-PDZHDRTLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces griseus T-1922	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Ketal
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162879891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bafilomycin C2 (NP0062190)

MOL for NP0062190 (Bafilomycin C2)

3D MOL for NP0062190 (Bafilomycin C2)

3D SDF for NP0062190 (Bafilomycin C2)

3D-SDF for NP0062190 (Bafilomycin C2)

PDB for NP0062190 (Bafilomycin C2)

3D PDB for NP0062190 (Bafilomycin C2)

SMILES for NP0062190 (Bafilomycin C2)

INCHI for NP0062190 (Bafilomycin C2)

Structure for NP0062190 (Bafilomycin C2)

3D Structure for NP0062190 (Bafilomycin C2)