NP-MRD: Showing NP-Card for 6108B (NP0009488)

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Record Information

Version

2.0

Created at

2020-12-09 06:51:44 UTC

Updated at

2021-07-15 17:03:24 UTC

NP-MRD ID

NP0009488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6108B

Provided By

NPAtlas

Description

6108B is found in Micromonospora and Micromonospora fastidiosa sp. nov. BA06108 (FERM P-9897).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 93 95  0  0  0  0            999 V2000
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   -5.2014    1.4773    2.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9852    0.8268    1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9579    0.9098    2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    1.1498    2.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.8439    3.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    0.6581    1.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4972    1.7960    0.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2937    2.9053    1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    1.8376   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    2.9916   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    0.6861   -0.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7447   -0.5654    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1659   -1.8602    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -2.0993    0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2862    0.2055    2.9126 N   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3392   -2.1207   -3.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3522    0.1210   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -2.8549    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -3.5988   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -2.0337   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -3.1856   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.3955   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -1.2375    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    1.1052    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    0.3829    3.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5119    1.8750    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.5517    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -0.7476    4.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -1.7099    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -1.5316    3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.7625    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.9785    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    0.9641   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1651   -3.0186   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.8850   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9968    0.8413   -5.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4842   -2.2016   -4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -2.3606   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061    0.5190   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4356   -0.3133    1.4714 H   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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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M  END

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
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   -5.2014    1.4773    2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120323D          

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M  END
> <DATABASE_ID>
NP0009488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])C([H])([H])[C@]([H])(C(=O)\C([H])=C([H])/[C@@]2(O[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H51NO10/c1-9-24-19(5)29-31(6,42-29)11-10-22(33)16(2)12-20(14-25(35)36)28(18(4)23(34)15-26(37)40-24)41-30-27(38)21(32(7)8)13-17(3)39-30/h10-11,16-21,23-24,27-30,34,38H,9,12-15H2,1-8H3,(H,35,36)/b11-10-/t16-,17+,18+,19-,20-,21+,23-,24-,27+,28-,29+,30+,31+/m1/s1

> <INCHI_KEY>
LRRXBONPQFMFIU-UWHPWJNCSA-N

> <FORMULA>
C31H51NO10

> <MOLECULAR_WEIGHT>
597.746

> <EXACT_MASS>
597.351296846

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.37308735463573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
0.10778955190523345

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.824939989660823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7181467774220684

> <JCHEM_PKA_STRONGEST_BASIC>
8.381007548314027

> <JCHEM_POLAR_SURFACE_AREA>
155.36

> <JCHEM_REFRACTIVITY>
154.34409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
   -5.6585    0.8468    3.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014    1.4773    2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    0.8268    1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9579    0.9098    2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    1.1498    2.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.8439    3.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    0.6581    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    1.7960    0.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2937    2.9053    1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    1.8376   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    2.9916   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    0.6861   -0.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4287   -0.3296   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -0.5654    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1659   -1.8602    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -2.0993    0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1671   -2.7706   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.8621    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    0.0776    1.6420 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2862    0.2055    2.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    0.7661    2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -1.0277    3.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.1730    1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7913   -1.2382    2.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    0.1880   -2.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2609   -1.0566   -2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.9708   -3.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    0.0903   -3.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -2.1207   -3.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    0.1070   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.4717   -3.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789    0.1725   -4.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -0.1115   -3.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    0.6209   -4.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -1.2408   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -1.3452   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -0.3645   -1.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9096    0.0915   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.6314   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -0.6836   -0.0335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2494   -0.5579    1.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6460   -1.0507    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7056    0.4249    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    1.6055    4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    0.1017    4.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    2.5269    2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    1.6534    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.4858    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -0.2394    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    0.4150    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    2.0722    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    2.6877    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    2.2296    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    2.7893   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    3.9442   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    3.2360   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    1.0178   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.1210   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -2.8549    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -3.5988   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -2.0337   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -3.1856   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.3955   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -1.2375    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    1.1052    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    0.3829    3.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5119    1.8750    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.5517    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -0.7476    4.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -1.7099    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -1.5316    3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.7625    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.9785    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    0.9641   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -1.5269   -3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -1.8853   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -3.0186   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.8850   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.9063   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    1.6104   -3.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.8413   -5.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    0.4934   -4.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -0.8419   -5.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -2.2016   -4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -2.3606   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061    0.5190   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039    0.9274   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062   -0.7426   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -1.1725   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.2237    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -1.5390    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -1.9068    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356   -0.3133    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41  3  1  0
 23 14  1  0
 40 37  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  6
  7 49  1  0
  7 50  1  0
  8 51  1  6
  9 52  1  0
 10 53  1  1
 11 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  6
 14 58  1  6
 16 59  1  1
 17 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  6
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  1
 24 73  1  0
 25 74  1  6
 26 75  1  0
 26 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 32 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  6
 41 90  1  1
 42 91  1  0
 42 92  1  0
 42 93  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.659   0.847   3.785  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.201   1.477   2.516  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.985   0.827   1.888  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.958   0.910   2.804  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.637   1.150   2.733  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.068   1.844   3.615  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.698   0.658   1.660  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.497   1.796   0.722  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.294   2.905   1.621  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.624   1.838  -0.190  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.386   2.992  -1.165  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.175   0.686  -0.928  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.429  -0.330  -0.004  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.745  -0.565   0.278  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.166  -1.860   0.014  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.461  -2.099   0.392  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.167  -2.771  -0.796  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.275  -0.862   0.681  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.635   0.078   1.642  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.286   0.206   2.913  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.635   0.766   2.711  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.477  -1.028   3.621  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.144  -0.173   1.719  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.791  -1.238   2.514  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.602   0.188  -2.174  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.261  -1.057  -2.682  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.663  -0.971  -3.049  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.320   0.090  -3.013  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.339  -2.121  -3.471  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.885   0.107  -2.335  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.463   0.472  -3.654  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.579   0.173  -4.857  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.813  -0.112  -3.864  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.479   0.621  -4.731  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.488  -1.241  -3.358  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.163  -1.345  -2.244  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.430  -0.365  -1.202  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.910   0.092  -1.229  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.643   0.631  -0.754  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.733  -0.684  -0.034  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.249  -0.558   1.346  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.646  -1.051   1.560  0.00  0.00           C+0
HETATM   43  H   UNK     0      -6.706   0.425   3.734  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.742   1.605   4.623  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.935   0.102   4.167  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.859   2.527   2.770  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.013   1.653   1.781  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.775   1.486   0.988  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.163  -0.239   1.265  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.296   0.415   2.120  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.512   2.072   0.351  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.515   2.688   2.122  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.511   2.230   0.424  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.805   2.789  -2.171  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.860   3.944  -0.831  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.709   3.236  -1.220  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.239   1.018  -1.208  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.352   0.121  -0.345  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.520  -2.855   1.215  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.565  -3.599  -1.195  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.324  -2.034  -1.603  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.147  -3.186  -0.479  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.518  -0.396  -0.317  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.272  -1.238   1.044  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.715   1.105   1.156  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.317   0.383   3.492  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.512   1.875   2.785  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.998   0.552   1.686  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.038  -0.748   4.563  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.191  -1.710   3.069  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.576  -1.532   3.963  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.589   0.763   1.932  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.996  -0.979   3.066  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.872   0.964  -3.004  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.624  -1.527  -3.494  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.212  -1.885  -1.892  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.165  -3.019  -3.070  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.276   0.885  -1.639  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.187  -0.906  -2.096  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.500   1.610  -3.667  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.997   0.841  -5.681  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.452   0.493  -4.762  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.743  -0.842  -5.276  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.484  -2.202  -4.008  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.616  -2.361  -2.019  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.006   0.519  -2.277  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.104   0.927  -0.562  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.606  -0.743  -1.186  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.734  -1.173  -0.199  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.603  -1.224   2.002  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.773  -1.539   2.571  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.807  -1.907   0.840  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.436  -0.313   1.471  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4   41   48                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   49   50                                             
CONECT    8    7    9   10   51                                             
CONECT    9    8   52                                                       
CONECT   10    8   11   12   53                                             
CONECT   11   10   54   55   56                                             
CONECT   12   10   13   25   57                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   23   58                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   59                                             
CONECT   17   16   60   61   62                                             
CONECT   18   16   19   63   64                                             
CONECT   19   18   20   23   65                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   66   67   68                                             
CONECT   22   20   69   70   71                                             
CONECT   23   19   24   14   72                                             
CONECT   24   23   73                                                       
CONECT   25   12   26   30   74                                             
CONECT   26   25   27   75   76                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   77                                                       
CONECT   30   25   31   78   79                                             
CONECT   31   30   32   33   80                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   84                                                  
CONECT   36   35   37   85                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   40                                                       
CONECT   40   39   41   37   89                                             
CONECT   41   40   42    3   90                                             
CONECT   42   41   91   92   93                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  190    0
END

RDKit          3D

93 95  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0
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 41  3  1  0
 23 14  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  6
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  7 50  1  0
  8 51  1  6
  9 52  1  0
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 12 57  1  6
 14 58  1  6
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 18 63  1  0
 18 64  1  0
 19 65  1  6
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  1
 24 73  1  0
 25 74  1  6
 26 75  1  0
 26 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 32 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  6
 41 90  1  1
 42 91  1  0
 42 92  1  0
 42 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₅₁NO₁₀

Average Mass

597.7460 Da

Monoisotopic Mass

597.35130 Da

IUPAC Name

2-[(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid

Traditional Name

[(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H]([C@@H]2O)N(C)C)[C@@H](CC(O)=O)C[C@@H](C)C(=O)\C=C/[C@]2(C)O[C@H]2[C@@H]1C

InChI Identifier

InChI=1S/C31H51NO10/c1-9-24-19(5)29-31(6,42-29)11-10-22(33)16(2)12-20(14-25(35)36)28(18(4)23(34)15-26(37)40-24)41-30-27(38)21(32(7)8)13-17(3)39-30/h10-11,16-21,23-24,27-30,34,38H,9,12-15H2,1-8H3,(H,35,36)/b11-10-/t16-,17+,18+,19-,20-,21+,23-,24-,27+,28-,29+,30+,31+/m1/s1

InChI Key

LRRXBONPQFMFIU-UWHPWJNCSA-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
Micromonospora	NPAtlas	2088343
Micromonospora fastidiosa sp. nov. BA06108 (FERM P-9897)	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.28	ALOGPS
logP	0.11	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.34 m³·mol⁻¹	ChemAxon
Polarizability	64.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for 6108B (NP0009488)

MOL for NP0009488 (6108B)

3D MOL for NP0009488 (6108B)

3D SDF for NP0009488 (6108B)

3D-SDF for NP0009488 (6108B)

PDB for NP0009488 (6108B)

3D PDB for NP0009488 (6108B)

SMILES for NP0009488 (6108B)

INCHI for NP0009488 (6108B)

Structure for NP0009488 (6108B)

3D Structure for NP0009488 (6108B)