NP-MRD: Showing NP-Card for 2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid (NP0245467)

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Record Information

Version

2.0

Created at

2022-09-07 06:33:25 UTC

Updated at

2022-09-07 06:33:25 UTC

NP-MRD ID

NP0245467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid

Description

Lanyamycin 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. 2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid is found in Sorangium cellulosum. 2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid was first documented in 2018 (PMID: 30013682). Based on a literature review very few articles have been published on Lanyamycin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208332D          

 58 59  0  0  1  0            999 V2000
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    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
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  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  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 34 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

121122  0  0  0  0  0  0  0  0999 V2000
   10.2394   -3.3150    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -2.0550    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4702   -0.9763    0.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8529   -0.4203   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0979   -0.6496   -1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377    0.3611   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285    0.7592    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9836    1.4913    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3539    1.8330   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5652    1.4379   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4112    0.7077   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517   -1.4067    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -2.5113    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032   -0.7605    1.5125 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161   -1.1718    1.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4299   -1.8117    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.0140    1.9867 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4908    0.3526    3.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    1.2101    1.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5543    1.6933    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    1.2030   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    1.2866   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.0980   -0.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3197    2.0948    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.2407   -0.6770 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1971   -0.8152   -1.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.3324   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    0.0003    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    0.0030    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    0.3417    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    0.6685    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    0.3820   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.7276   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -0.4397   -1.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4415   -0.2240   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367    0.5422   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062   -0.0655   -3.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    1.9812   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777    2.5796   -3.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    3.9796   -3.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    2.7530   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9531    2.3169    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    2.8483    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9472    1.5850    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1123    0.9755   -0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5551    1.5762   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9757   -0.5130   -0.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7068   -0.8894   -1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3903   -1.3164    0.9559 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.3348   -2.3917    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1982   -3.8952    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1408   -2.9700   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0817   -2.3386    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233   -1.7239    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033   -0.1226    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5873    0.5429    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5739    1.7825    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682    2.4144   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8538    1.7068   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    0.3909   -2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891   -2.5646   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -1.9265    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -2.7792    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.3412    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -0.4800    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    2.0294    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    1.2932    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297    2.8125    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    1.5015    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    1.5343   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2612    2.1032   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -0.9243    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -1.7957   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6634    0.2167   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0452    0.7811    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    0.1480   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.9446    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    1.5980   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -0.6625   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0245467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C(O)=NC(O)C(O)C(C)C(=O)C(C)C(O)CC(=O)C(\C)=C\CC1OC(=O)\C(OC)=C/C(/C)=C/[C@@H](C)[C@H](O)C(C)C\C=C\C=C\C1OC)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H63NO12/c1-10-33(42(52)32-18-14-12-15-19-32)43(53)46-44(54)41(51)31(7)40(50)30(6)35(48)25-34(47)27(3)21-22-37-36(56-8)20-16-11-13-17-28(4)39(49)29(5)23-26(2)24-38(57-9)45(55)58-37/h11-16,18-21,23-24,28-31,33,35-37,39,41,44,48-49,51,54H,10,17,22,25H2,1-9H3,(H,46,53)/b13-11+,20-16+,26-23+,27-21+,38-24+/t28?,29-,30?,31?,33?,35?,36?,37?,39-,41?,44?/m1/s1

> <INCHI_KEY>
VKNCXLQLDARYKJ-YWAHNXEHSA-N

> <FORMULA>
C45H63NO12

> <MOLECULAR_WEIGHT>
809.994

> <EXACT_MASS>
809.435026473

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.46690874177548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-benzoyl]-N-[(9E)-1,2,6-trihydroxy-11-[(4E,6E,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid

> <JCHEM_LOGP>
6.522002484666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.171036179918218

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.316658249763884

> <JCHEM_PKA_STRONGEST_BASIC>
-0.50876109676719

> <JCHEM_POLAR_SURFACE_AREA>
209.47999999999996

> <JCHEM_REFRACTIVITY>
225.6555000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-benzoyl]-N-[(9E)-1,2,6-trihydroxy-11-[(4E,6E,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -8.002 -13.860   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.000 -15.400   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.004 -15.400   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   56                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   34   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₃NO₁₂

Average Mass

809.9940 Da

Monoisotopic Mass

809.43503 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C(O)=NC(O)C(O)C(C)C(=O)C(C)C(O)CC(=O)C(\C)=C\CC1OC(=O)\C(OC)=C/C(/C)=C/[C@@H](C)[C@H](O)C(C)C\C=C\C=C\C1OC)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C45H63NO12/c1-10-33(42(52)32-18-14-12-15-19-32)43(53)46-44(54)41(51)31(7)40(50)30(6)35(48)25-34(47)27(3)21-22-37-36(56-8)20-16-11-13-17-28(4)39(49)29(5)23-26(2)24-38(57-9)45(55)58-37/h11-16,18-21,23-24,28-31,33,35-37,39,41,44,48-49,51,54H,10,17,22,25H2,1-9H3,(H,46,53)/b13-11+,20-16+,26-23+,27-21+,38-24+/t28?,29-,30?,31?,33?,35?,36?,37?,39-,41?,44?/m1/s1

InChI Key

VKNCXLQLDARYKJ-YWAHNXEHSA-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, 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
Sorangium cellulosum	LOTUS Database	35616633

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

Alkyl-phenylketone
Macrolide
Butyrophenone
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
B'-hydroxy-alpha,beta-unsaturated-ketone
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Beta-hydroxy ketone
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

146684256

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mulwa LS, Jansen R, Praditya DF, Mohr KI, Okanya PW, Wink J, Steinmann E, Stadler M: Lanyamycin, a macrolide antibiotic from Sorangium cellulosum, strain Soce 481 (Myxobacteria). Beilstein J Org Chem. 2018 Jun 26;14:1554-1562. doi: 10.3762/bjoc.14.132. eCollection 2018. [PubMed:30013682 ]
LOTUS database [Link]

Showing NP-Card for 2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid (NP0245467)

MOL for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

3D MOL for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

3D SDF for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

3D-SDF for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

PDB for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

3D PDB for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

SMILES for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

INCHI for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

Structure for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)

3D Structure for NP0245467 (2-[(e)-benzoyl]-n-[(9e)-1,2,6-trihydroxy-11-[(4e,6e,10r,11r,12e,14e)-10-hydroxy-3,15-dimethoxy-9,11,13-trimethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,5,9-trimethyl-4,8-dioxoundec-9-en-1-yl]butanimidic acid)