NP-MRD: Showing NP-Card for Sporeamicin A (NP0006076)

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Record Information

Version

2.0

Created at

2020-12-09 03:09:00 UTC

Updated at

2021-07-15 16:53:46 UTC

NP-MRD ID

NP0006076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sporeamicin A

Provided By

NPAtlas

Description

Sporeamicin A is also known as SRM-a. Sporeamicin A is found in Saccharopolyspora. Sporeamicin A was first documented in 1992 (PMID: 1624360). Based on a literature review very few articles have been published on Sporeamicin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

113116  0  0  0  0            999 V2000
   -3.0569    4.7714    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    5.3071    0.8444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0800    4.6804   -0.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8640    3.3534   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    2.2276   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    1.9159   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.2666   -0.8726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4040    1.9465   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1364    0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4738   -1.0068   -0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -1.9810   -0.7027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9568   -2.3926   -2.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3397   -3.8759   -1.9183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3174   -4.2864   -2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -4.5820   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -5.9446   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -4.0173   -0.5850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6448   -5.2619   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -3.7114    0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8839   -2.8194    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -3.1086    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.1701    1.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7006    0.8103    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3382    1.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0958   -0.8819    1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -1.4814    0.5770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2336   -2.6902    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -2.9638   -1.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9398   -2.4788   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -2.3938   -1.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0051   -2.3515   -0.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7409   -3.5607    0.1339 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6785   -3.8989   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -3.5436    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -1.9219    1.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8469   -1.0313    1.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    1.4110    1.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6608    0.8652    3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    2.4485    2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    2.0358    1.1965 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4786    3.4703    1.3485 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1305    4.1369    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    4.2424    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    4.0815   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.3565   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    4.7361   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    4.6946   -3.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    5.4127   -0.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0466    6.8395   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    5.3149    0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    3.8616    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    5.5712    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    4.7218    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    5.2940    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    6.4012    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    4.9849   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    0.8090   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    2.1069    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    2.9074   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.3806   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.1038    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -1.6017   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -1.8771   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -2.2441   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -5.3204   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -3.6420   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -4.2988   -4.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -6.4343   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -6.2687   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -6.3468   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -3.2620   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -5.3090   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -4.6378    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -2.0103    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885   -2.3859    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -3.3729    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -0.9331    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.5770    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.8467    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.2809    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.4468    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -0.8001   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -4.0876   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -1.3645   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -3.0377   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.6148   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -3.0443   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -1.4109   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.5380   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -3.1179   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -4.2696   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -4.7926   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -4.1361    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.5218    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -3.9443    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -2.9062    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -1.2788    2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.2133    4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    1.0559    3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -0.2611    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    2.5508    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.8462    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    1.4941    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    3.6369    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    5.0418    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    3.5357    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    4.5955    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    2.8854   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.5874   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    4.1495   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    7.0935   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    6.9603   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    7.5543   -0.3358 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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 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
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
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 45110  1  0  0  0  0
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M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
   -3.0569    4.7714    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    5.3071    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    4.6804   -0.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9440    2.2276   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    1.9159   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.2666   -0.8726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4040    1.9465   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1364    0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3174   -4.2864   -2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0796   -4.0173   -0.5850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6448   -5.2619   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -3.7114    0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8839   -2.8194    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -3.1086    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.1701    1.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7006    0.8103    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3382    1.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0958   -0.8819    1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -1.4814    0.5770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2336   -2.6902    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -2.9638   -1.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119023D          

113116  0  0  0  0            999 V2000
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    0.2337    7.5543   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C3([H])[H])[C@]([H])(C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]3(OC(=C(C3=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H63NO12/c1-14-25-37(10)30(40)20(4)28(50-37)18(2)16-35(8,43)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-36(9,44-13)31(41)23(7)46-26/h18-19,21-27,29,31-32,34,39,41,43H,14-17H2,1-13H3/t18-,19-,21-,22+,23-,24-,25-,26-,27+,29-,31-,32-,34-,35+,36+,37+/m0/s1

> <INCHI_KEY>
SZZIJYBWFJCYOX-SJCUUROJSA-N

> <FORMULA>
C37H63NO12

> <MOLECULAR_WEIGHT>
713.906

> <EXACT_MASS>
713.435026473

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
76.73512895981742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6S,8S,9R,11S)-8-{[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-9-hydroxy-6-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.660251166

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.210627502955496

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.614275329984977

> <JCHEM_PKA_STRONGEST_BASIC>
9.079823813741912

> <JCHEM_POLAR_SURFACE_AREA>
162.68

> <JCHEM_REFRACTIVITY>
184.03660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6S,8S,9R,11S)-8-{[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-9-hydroxy-6-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
   -3.0569    4.7714    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    5.3071    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    4.6804   -0.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8640    3.3534   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    2.2276   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    1.9159   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.2666   -0.8726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4040    1.9465   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1364    0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4738   -1.0068   -0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -1.9810   -0.7027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9568   -2.3926   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -3.8759   -1.9183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3174   -4.2864   -2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -4.5820   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -5.9446   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -4.0173   -0.5850 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0003    0.1701    1.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7006    0.8103    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3382    1.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2336   -2.6902    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -2.9638   -1.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9398   -2.4788   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -2.3938   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -2.3515   -0.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7409   -3.5607    0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -3.8989   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -3.5436    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -1.9219    1.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8469   -1.0313    1.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    1.4110    1.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6608    0.8652    3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    2.4485    2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    2.0358    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    3.4703    1.3485 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1305    4.1369    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    4.2424    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    4.0815   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.3565   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    4.7361   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    4.6946   -3.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    5.4127   -0.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0466    6.8395   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    5.3149    0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    3.8616    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    5.5712    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    4.7218    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2111    0.8090   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    2.1069    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    2.9074   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.3806   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.1038    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -1.6017   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -1.8771   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -2.2441   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -5.3204   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -3.6420   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -4.2988   -4.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5684   -6.2687   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -6.3468   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -3.2620   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7053    0.2809    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.4468    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -0.8001   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -4.0876   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -1.3645   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -3.0377   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.6148   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -3.0443   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -1.4109   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.5380   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -3.1179   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -4.2696   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -4.7926   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -4.1361    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.5218    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -3.9443    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -2.9062    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -1.2788    2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.2133    4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    1.0559    3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -0.2611    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    2.5508    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.8462    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    1.4941    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    3.6369    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    5.0418    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    3.5357    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    4.5955    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    2.8854   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.5874   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    4.1495   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    7.0935   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    6.9603   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    7.5543   -0.3358 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  1
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  6
 48 50  1  0
 48  3  1  0
 21 11  1  0
 35 26  1  0
 50 43  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  7 57  1  6
  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  1
 11 62  1  1
 12 63  1  0
 12 64  1  0
 14 65  1  0
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 14 67  1  0
 16 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  6
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 19 73  1  1
 20 74  1  0
 20 75  1  0
 20 76  1  0
 22 77  1  1
 23 78  1  0
 23 79  1  0
 23 80  1  0
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 26 82  1  6
 28 83  1  6
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  6
 33 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  1
 36 97  1  0
 38 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  6
 42105  1  0
 42106  1  0
 42107  1  0
 45108  1  0
 45109  1  0
 45110  1  0
 49111  1  0
 49112  1  0
 49113  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      -3.057   4.771   1.164  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.692   5.307   0.844  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.080   4.680  -0.388  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.864   3.353  -0.394  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.944   2.228  -1.096  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.097   1.916  -1.979  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.047   1.267  -0.873  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.404   1.946  -0.708  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.815   0.136   0.005  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.474  -1.007  -0.717  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.449  -1.981  -0.703  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.957  -2.393  -2.050  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.340  -3.876  -1.918  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.317  -4.286  -2.996  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.166  -4.582  -1.936  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.271  -5.945  -1.830  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.080  -4.017  -0.585  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.645  -5.262  -0.477  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.154  -3.711   0.572  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.884  -2.819   1.552  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.020  -3.109   0.045  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.000   0.170   1.240  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.701   0.810   2.418  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.467   0.338   1.166  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.096  -0.882   1.530  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.837  -1.481   0.577  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.234  -2.690   0.114  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.777  -2.964  -1.119  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.940  -2.479  -2.283  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.153  -2.394  -1.330  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.005  -2.352  -0.123  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.741  -3.561   0.134  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.678  -3.899  -0.884  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.407  -3.544   1.414  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.171  -1.922   1.075  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.847  -1.031   1.875  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.094   1.411   1.971  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.661   0.865   3.266  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.253   2.449   2.334  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.227   2.036   1.196  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.479   3.470   1.349  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.131   4.137   2.634  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.932   4.242   0.180  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.111   4.082  -1.116  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.253   3.357  -1.785  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.995   4.736  -1.788  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.780   4.695  -3.021  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.237   5.413  -0.715  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.047   6.840  -1.124  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.098   5.315   0.385  0.00  0.00           O+0
HETATM   51  H   UNK     0      -3.020   3.862   1.758  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.562   5.571   1.782  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.668   4.722   0.240  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.008   5.294   1.707  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.836   6.401   0.600  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.755   4.985  -1.248  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.211   0.809  -1.912  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.710   2.107   0.305  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.329   2.907  -1.245  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.228   1.381  -1.209  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.861  -0.104   0.407  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.319  -1.602  -0.113  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.926  -1.877  -2.314  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.269  -2.244  -2.879  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.651  -5.320  -2.713  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.215  -3.642  -2.907  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.894  -4.299  -4.006  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.854  -6.434  -2.626  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.568  -6.269  -0.809  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.221  -6.347  -1.953  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.913  -3.262  -0.629  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.595  -5.309  -0.789  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.877  -4.638   1.112  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.230  -2.010   1.943  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.789  -2.386   1.073  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.259  -3.373   2.447  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.127  -0.933   1.569  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.200   0.577   3.359  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.944   1.847   2.349  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.705   0.281   2.502  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.788   0.447   0.102  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.939  -0.800  -0.285  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.813  -4.088  -1.227  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.787  -1.365  -2.229  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.027  -3.038  -2.461  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.578  -2.615  -3.205  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.601  -3.044  -2.148  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.049  -1.411  -1.846  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.776  -1.538  -0.258  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.433  -3.118  -1.076  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.197  -4.270  -1.823  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.257  -4.793  -0.504  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.347  -4.136   1.417  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.691  -2.522   1.752  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.720  -3.944   2.213  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.056  -2.906   1.663  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.691  -1.279   2.823  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.097   1.213   4.158  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.752   1.056   3.364  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.572  -0.261   3.301  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.135   2.551   3.310  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.004   1.846   0.103  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.153   1.494   1.474  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.602   3.637   1.233  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.798   5.042   2.781  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.293   3.536   3.526  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.124   4.596   2.536  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.909   2.885  -1.052  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.888   2.587  -2.467  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.850   4.149  -2.290  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.576   7.093  -2.024  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.090   6.960  -1.436  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.234   7.554  -0.336  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   48   56                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   57                                             
CONECT    8    7   58   59   60                                             
CONECT    9    7   10   22   61                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   15   17                                             
CONECT   14   13   65   66   67                                             
CONECT   15   13   16                                                       
CONECT   16   15   68   69   70                                             
CONECT   17   13   18   19   71                                             
CONECT   18   17   72                                                       
CONECT   19   17   20   21   73                                             
CONECT   20   19   74   75   76                                             
CONECT   21   19   11                                                       
CONECT   22    9   23   24   77                                             
CONECT   23   22   78   79   80                                             
CONECT   24   22   25   37   81                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   35   82                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   83                                             
CONECT   29   28   84   85   86                                             
CONECT   30   28   31   87   88                                             
CONECT   31   30   32   35   89                                             
CONECT   32   31   33   34                                                  
CONECT   33   32   90   91   92                                             
CONECT   34   32   93   94   95                                             
CONECT   35   31   36   26   96                                             
CONECT   36   35   97                                                       
CONECT   37   24   38   39   40                                             
CONECT   38   37   98   99  100                                             
CONECT   39   37  101                                                       
CONECT   40   37   41  102  103                                             
CONECT   41   40   42   43  104                                             
CONECT   42   41  105  106  107                                             
CONECT   43   41   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  108  109  110                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50    3                                             
CONECT   49   48  111  112  113                                             
CONECT   50   48   43                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   26                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  232    0
END

RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
SRM-a	MeSH

Chemical Formula

C₃₇H₆₃NO₁₂

Average Mass

713.9060 Da

Monoisotopic Mass

713.43503 Da

IUPAC Name

(1R,2S,5R,6S,8S,9R,11S)-8-{[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-9-hydroxy-6-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)C(O[C@@H]2OC(C)C[C@@H]([C@H]2O)N(C)C)C(C)(O)C[C@H](C)C2=C(C)C(=O)[C@]1(C)O2

InChI Identifier

InChI=1S/C37H63NO12/c1-14-25-37(10)30(40)20(4)28(50-37)18(2)16-35(8,43)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-36(9,44-13)31(41)23(7)46-26/h18-19,21-27,29,31-32,34,39,41,43H,14-17H2,1-13H3/t18-,19?,21-,22+,23-,24-,25-,26-,27+,29-,31-,32?,34-,35?,36+,37+/m0/s1

InChI Key

SZZIJYBWFJCYOX-SJCUUROJSA-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
Saccharopolyspora	NPAtlas	1624360

Species Where Detected

Species Name	Source	Reference
Saccharopolyspora sp. L53-18 (FERM BP-2231)	KNApSAcK Database	22123792

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	3.3	ALOGPS
logP	3.66	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.04 m³·mol⁻¹	ChemAxon
Polarizability	76.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020630

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017257

Chemspider ID

75817

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23350305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yaginuma S, Morishita A, Ishizawa K, Murofushi S, Hayashi M, Mutoh N: Sporeamicin A, a new macrolide antibiotic. I. Taxonomy, fermentation, isolation and characterization. J Antibiot (Tokyo). 1992 May;45(5):599-606. doi: 10.7164/antibiotics.45.599. [PubMed:1624360 ]

Showing NP-Card for Sporeamicin A (NP0006076)

MOL for NP0006076 (Sporeamicin A)

3D MOL for NP0006076 (Sporeamicin A)

3D SDF for NP0006076 (Sporeamicin A)

3D-SDF for NP0006076 (Sporeamicin A)

PDB for NP0006076 (Sporeamicin A)

3D PDB for NP0006076 (Sporeamicin A)

SMILES for NP0006076 (Sporeamicin A)

INCHI for NP0006076 (Sporeamicin A)

Structure for NP0006076 (Sporeamicin A)

3D Structure for NP0006076 (Sporeamicin A)