NP-MRD: Showing NP-Card for TMC-66 (NP0001793)

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Record Information

Version

2.0

Created at

2020-10-21 16:37:56 UTC

Updated at

2021-07-15 16:45:17 UTC

NP-MRD ID

NP0001793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TMC-66

Provided By

NPAtlas

Description

(7R,10R)-3,22,29-trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]Nonacosa-1(29),2,4(12),13,17,19(28),21(26),22,24-nonaene-7-carboxylic acid belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. TMC-66 is found in Streptomyces. TMC-66 was first documented in 1999 (PMID: 10513839). Based on a literature review very few articles have been published on (7R,10R)-3,22,29-trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]Nonacosa-1(29),2,4(12),13,17,19(28),21(26),22,24-nonaene-7-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 60 66  0  0  0  0            999 V2000
   -5.1989    1.1478    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    0.1762   -0.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2141    0.7798   -1.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7814    0.7239   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    1.6753   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6651   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.6821   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -0.2622   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -1.2338    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.2269   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -1.2049    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -2.1083    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -1.1072   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795   -2.0118   -0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5275   -1.9384    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.1609    1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286   -2.7739    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -1.4423   -1.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3459   -0.0946   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.6568   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.6195   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    1.6659   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.7737   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -0.1740    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -0.2371    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -1.1883    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.0996    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.9902    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -1.0685    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.9900    2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -1.9498    2.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.0056    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -0.0754    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750    0.8445    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.1059    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    0.8178    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.6960   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.6106   -2.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2162    2.7577   -2.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5598    0.8627    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716    1.3123    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    2.1747    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.8629   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.2415   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    2.4201   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5396   -2.3186    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5970   -1.7409   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0922    3.7436   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 38 58  1  0  0  0  0
 39 59  1  0  0  0  0
 39 60  1  0  0  0  0
M  END

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
   -5.1989    1.1478    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    0.1762   -0.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2141    0.7798   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9257    1.6753   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8788   -0.2622   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -1.2338    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5833   -1.1072   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
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 39 60  1  0
M  END


  Mrv1652306242117443D          

 60 66  0  0  0  0            999 V2000
   -5.1989    1.1478    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    0.1762   -0.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2141    0.7798   -1.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7814    0.7239   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8788   -0.2622   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -1.2338    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.2269   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -1.2049    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -2.1083    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3459   -0.0946   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.6568   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.6195   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    1.6659   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.7737   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -0.1740    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -0.2371    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -1.1883    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.0996    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.9902    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -1.0685    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.9900    2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -1.9498    2.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.0056    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -0.0754    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750    0.8445    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.1059    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    0.8178    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.6960   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.6106   -2.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2162    2.7577   -2.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5598    0.8627    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716    1.3123    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    2.1747    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.8629   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.2415   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    2.4201   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.9800    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895   -3.0626   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5396   -2.3186    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -1.8705   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -1.7409   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    2.4118   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.8948    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -2.7319    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -2.6326    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239   -0.9243    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    1.5560    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    3.6069   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    2.2777   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.8427   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.7436   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 13  2  1  0  0  0  0
 25 20  1  0  0  0  0
 35 29  1  0  0  0  0
 19  2  1  0  0  0  0
 36 23  1  0  0  0  0
 10  4  1  0  0  0  0
 39  6  1  0  0  0  0
  1 40  1  0  0  0  0
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  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  5 45  1  0  0  0  0
  9 46  1  0  0  0  0
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 17 48  1  0  0  0  0
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 32 55  1  0  0  0  0
 34 56  1  0  0  0  0
 38 57  1  0  0  0  0
 38 58  1  0  0  0  0
 39 59  1  0  0  0  0
 39 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N2C(=O)C3=C(O[H])C4=C(C([H])=C3C([H])([H])[C@]2(OC1([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C4C(O[H])=C2C(=O)C3=C([H])C([H])=C([H])C(O[H])=C3C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H21NO9/c1-29-9-13-7-11-5-6-12-8-15-22(23(32)14-3-2-4-17(31)21(14)24(15)33)26(35)19(12)18(11)25(34)20(13)27(36)30(29)16(10-39-29)28(37)38/h2-4,7-8,16,31,34-35H,5-6,9-10H2,1H3,(H,37,38)/t16-,29-/m1/s1

> <INCHI_KEY>
IBUAONLWVYWMIS-HYDGNGQDSA-N

> <FORMULA>
C29H21NO9

> <MOLECULAR_WEIGHT>
527.485

> <EXACT_MASS>
527.12163126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
54.22494434049896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,10R)-3,22,29-trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2(14),3,12,18,21,23,25,28-nonaene-7-carboxylic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
5.322911754

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.105141855573956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0720989746381693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708519771600311

> <JCHEM_POLAR_SURFACE_AREA>
161.67

> <JCHEM_REFRACTIVITY>
137.46569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,10R)-3,22,29-trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2(14),3,12,18,21,23,25,28-nonaene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
   -5.1989    1.1478    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    0.1762   -0.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2141    0.7798   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    0.7239   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    1.6753   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6651   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.6821   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -0.2622   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -1.2338    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.2269   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -1.2049    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -2.1083    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -1.1072   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795   -2.0118   -0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5275   -1.9384    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.1609    1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286   -2.7739    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -1.4423   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459   -0.0946   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.6568   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.6195   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    1.6659   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.7737   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -0.1740    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -0.2371    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -1.1883    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.0996    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.9902    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -1.0685    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.9900    2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -1.9498    2.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.0056    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -0.0754    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750    0.8445    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.1059    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    0.8178    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.6960   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.6106   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    2.7577   -2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    0.8627    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716    1.3123    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    2.1747    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.8629   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.2415   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    2.4201   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.9800    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895   -3.0626   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5396   -2.3186    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -1.8705   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -1.7409   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    2.4118   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.8948    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -2.7319    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -2.6326    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239   -0.9243    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    1.5560    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    3.6069   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    2.2777   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.8427   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.7436   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 21 38  1  0
 38 39  1  0
 13  2  1  0
 25 20  1  0
 35 29  1  0
 19  2  1  0
 36 23  1  0
 10  4  1  0
 39  6  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
  9 46  1  0
 14 47  1  6
 17 48  1  0
 18 49  1  0
 18 50  1  0
 22 51  1  0
 26 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
 38 57  1  0
 38 58  1  0
 39 59  1  0
 39 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.199   1.148   0.524  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.123   0.176  -0.651  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.214   0.780  -1.656  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.781   0.724  -1.303  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.926   1.675  -1.857  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.579   1.665  -1.584  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.065   0.682  -0.738  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.879  -0.262  -0.180  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.475  -1.234   0.633  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.269  -0.227  -0.479  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.189  -1.205   0.118  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.797  -2.108   0.882  0.00  0.00           O+0
HETATM   13  N   UNK     0      -4.583  -1.107  -0.196  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.680  -2.012  -0.190  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.527  -1.938   1.024  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.305  -1.161   1.982  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.629  -2.774   1.107  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.535  -1.442  -1.333  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.346  -0.095  -1.201  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.385   0.657  -0.505  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.144   1.619  -1.163  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.511   1.666  -0.932  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.095   0.774  -0.069  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.345  -0.174   0.577  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.957  -0.237   0.358  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.324  -1.188   1.034  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.032  -1.100   1.488  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.412  -1.990   2.112  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.473  -1.069   1.745  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.045  -1.990   2.629  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.400  -1.950   2.861  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.147  -1.006   2.217  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.577  -0.075   1.326  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.375   0.845   0.712  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.215  -0.106   1.084  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.547   0.818   0.179  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.180   1.696  -0.432  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.650   2.611  -2.132  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.216   2.758  -2.213  0.00  0.00           C+0
HETATM   40  H   UNK     0      -4.560   0.863   1.359  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.272   1.312   0.796  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.844   2.175   0.212  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.466   1.863  -1.768  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.381   0.242  -2.624  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.362   2.420  -2.509  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.916  -1.980   1.106  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.389  -3.063  -0.425  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.540  -2.319   1.250  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.097  -1.871  -2.265  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.597  -1.741  -1.217  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.142   2.412  -1.432  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.551  -1.895   1.675  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.438  -2.732   3.131  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.905  -2.633   3.533  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.224  -0.924   2.361  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.227   1.556   0.087  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.144   3.607  -1.923  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.060   2.278  -3.134  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.105   2.843  -3.292  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.092   3.744  -1.752  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   13   19                                             
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   46                                                       
CONECT   10    8   11    4                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14    2                                                  
CONECT   14   13   15   18   47                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   48                                                       
CONECT   18   14   19   49   50                                             
CONECT   19   18    2                                                       
CONECT   20    7   21   25                                                  
CONECT   21   20   22   38                                                  
CONECT   22   21   23   51                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26   20                                                  
CONECT   26   25   52                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31   53                                                  
CONECT   31   30   32   54                                                  
CONECT   32   31   33   55                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   56                                                       
CONECT   35   33   36   29                                                  
CONECT   36   35   37   23                                                  
CONECT   37   36                                                            
CONECT   38   21   39   57   58                                             
CONECT   39   38    6   59   60                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    9                                                            
CONECT   47   14                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   22                                                            
CONECT   52   26                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   34                                                            
CONECT   57   38                                                            
CONECT   58   38                                                            
CONECT   59   39                                                            
CONECT   60   39                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

RDKit          3D

60 66  0  0  0  0  0  0  0  0999 V2000
   -5.1989    1.1478    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    0.1762   -0.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2141    0.7798   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    0.7239   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    1.6753   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6651   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.6821   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -0.2622   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -1.2338    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.2269   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -1.2049    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -2.1083    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -1.1072   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795   -2.0118   -0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5275   -1.9384    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.1609    1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286   -2.7739    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -1.4423   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459   -0.0946   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.6568   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.6195   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    1.6659   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.7737   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -0.1740    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -0.2371    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -1.1883    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.0996    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.9902    2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -1.0685    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.9900    2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -1.9498    2.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.0056    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -0.0754    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750    0.8445    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.1059    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    0.8178    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.6960   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.6106   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    2.7577   -2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    0.8627    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716    1.3123    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    2.1747    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.8629   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.2415   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    2.4201   -2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.9800    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895   -3.0626   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5396   -2.3186    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -1.8705   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -1.7409   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    2.4118   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.8948    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -2.7319    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -2.6326    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239   -0.9243    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    1.5560    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    3.6069   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    2.2777   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.8427   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.7436   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 21 38  1  0
 38 39  1  0
 13  2  1  0
 25 20  1  0
 35 29  1  0
 19  2  1  0
 36 23  1  0
 10  4  1  0
 39  6  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
  9 46  1  0
 14 47  1  6
 17 48  1  0
 18 49  1  0
 18 50  1  0
 22 51  1  0
 26 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
 38 57  1  0
 38 58  1  0
 39 59  1  0
 39 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7R,10R)-3,22,29-Trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.0,.0,.0,.0,.0,]nonacosa-1(29),2,4(12),13,17,19(28),21(26),22,24-nonaene-7-carboxylate	Generator
TMC 66	MeSH

Chemical Formula

C₂₉H₂₁NO₉

Average Mass

527.4850 Da

Monoisotopic Mass

527.12163 Da

IUPAC Name

(7R,10R)-3,22,29-trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2(14),3,12,18,21,23,25,28-nonaene-7-carboxylic acid

Traditional Name

(7R,10R)-3,22,29-trihydroxy-10-methyl-5,20,27-trioxo-9-oxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2(14),3,12,18,21,23,25,28-nonaene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@]12CC3=C(C(=O)N1[C@H](CO2)C(O)=O)C(O)=C1C(CCC2=C1C(O)=C1C(=O)C4=C(C(O)=CC=C4)C(=O)C1=C2)=C3

InChI Identifier

InChI=1S/C29H21NO9/c1-29-9-13-7-11-5-6-12-8-15-22(23(32)14-3-2-4-17(31)21(14)24(15)33)26(35)19(12)18(11)25(34)20(13)27(36)30(29)16(10-39-29)28(37)38/h2-4,7-8,16,31,34-35H,5-6,9-10H2,1H3,(H,37,38)/t16-,29-/m1/s1

InChI Key

IBUAONLWVYWMIS-HYDGNGQDSA-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	NPAtlas	10513839

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. A5008	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Phenanthrene
1-naphthol
Isoquinolone
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxazolidine
Vinylogous acid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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
logP	2.85	ALOGPS
logP	5.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	137.47 m³·mol⁻¹	ChemAxon
Polarizability	54.22 Å³	ChemAxon
Number of Rings	7	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

NPA001905

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8967556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10792244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asai Y, Nonaka N, Suzuki S, Nishio M, Takahashi K, Shima H, Ohmori K, Ohnuki T, Komatsubara S: TMC-66, a new endothelin converting enzyme inhibitor produced by Streptomyces sp. A5008. J Antibiot (Tokyo). 1999 Jul;52(7):607-12. doi: 10.7164/antibiotics.52.607. [PubMed:10513839 ]

Showing NP-Card for TMC-66 (NP0001793)

MOL for NP0001793 (TMC-66)

3D MOL for NP0001793 (TMC-66)

3D SDF for NP0001793 (TMC-66)

3D-SDF for NP0001793 (TMC-66)

PDB for NP0001793 (TMC-66)

3D PDB for NP0001793 (TMC-66)

SMILES for NP0001793 (TMC-66)

INCHI for NP0001793 (TMC-66)

Structure for NP0001793 (TMC-66)

3D Structure for NP0001793 (TMC-66)