NP-MRD: Showing NP-Card for N-acetyl-streptothricin D acid (NP0008372)

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Record Information

Version

2.0

Created at

2020-12-09 05:58:39 UTC

Updated at

2021-07-15 17:00:14 UTC

NP-MRD ID

NP0008372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-acetyl-streptothricin D acid

Provided By

NPAtlas

Description

N-acetyl-streptothricin D acid is found in Streptomyces qinlingensis. N-acetyl-streptothricin D acid was first documented in 2009 (PMID: 19300469). Based on a literature review very few articles have been published on N-acetyl-streptothricin D acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119553D          

119120  0  0  0  0            999 V2000
   -0.7429   -1.8465   -3.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.4181   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.1781   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.3087   -2.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    1.7701   -2.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6138    1.7836   -0.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3042    3.0034   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1568    3.6422   -1.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0760    2.7064   -2.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    1.9609   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.0826   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    1.0431   -2.2685 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6884    0.1245   -1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4929    0.9453   -0.4886 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733   -0.7629   -0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3826   -1.7788    0.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2128   -2.8005   -0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3846   -2.3783   -1.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   -1.7626   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -1.6188    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6521   -1.3571   -1.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8677   -1.0234   -0.3329 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9718   -0.6572   -1.2529 N   0  0  1  0  0  0  0  0  0  0  0  0
   10.6277    0.0809    0.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1944    1.3831    0.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0135    2.3643    1.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2727    2.4971    1.8747 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6536    2.5270   -1.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3278    2.2585   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    2.4157    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    1.8359   -0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.6392    0.8487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7407    1.3667    0.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8646    0.0212    0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1666   -0.6142    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -0.3744    1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2309   -1.1148    1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2758   -2.0337    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2386   -2.8279    2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2584   -2.0891    3.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0314   -1.9429   -0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0993   -1.5669   -1.1898 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1721   -0.2030   -1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4425   -2.0368   -0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4305   -3.4411   -0.4411 N   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7220   -1.5397   -0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    1.2463    1.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    0.9998    3.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1802    0.9298    4.3595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2084    0.6944    5.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777   -0.0062    2.7339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7713   -1.2639    2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789   -2.4564    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -3.7405    2.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -2.2939    3.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    0.6402    1.6912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5182    1.2549    2.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -2.4791   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.9322   -3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -2.2647   -4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -0.1257   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    1.9725   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    1.2938   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.0447   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    3.7962   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.7452    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    4.1285   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    4.4613   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    2.5678   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    0.3952   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    1.6252   -2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024   -0.4670   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327    0.8789    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068    1.9367   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -1.2814   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -0.1486   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -2.3377    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -1.2678    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -3.5366    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -3.4348   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -2.5480   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385   -2.0951   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4217   -0.4117   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2445   -1.9192    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021   -1.3693   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7267    0.2586   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384   -0.1999    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037    0.3363    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9154    1.7944   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2358    1.2398   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187    1.9277    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6475    3.3360    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    3.4561    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3649    1.8315    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    2.3539   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    3.6326   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    1.6409   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    2.6074    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    2.0352    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -0.4877   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0930   -0.4474    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852   -1.6950    4.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0234   -3.0135    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8605   -2.1311   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8837    0.1827   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7330   -1.5034    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1763   -1.7401   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3486   -3.8528   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6302   -3.9642   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2910   -1.9068   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    1.9889    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    0.1965    4.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    1.9433    4.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881    0.5182    6.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -0.1102    3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208   -4.2006    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -4.2744    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -0.1804    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    1.4462    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
   -0.7429   -1.8465   -3.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.4181   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7467    0.3087   -2.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    1.7701   -2.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6138    1.7836   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    3.0034   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    3.6422   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    2.7064   -2.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    1.9609   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.0826   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    1.0431   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.1245   -1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7733   -0.7629   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826   -1.7788    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -2.8005   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846   -2.3783   -1.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   -1.7626   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -1.6188    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119553D          

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    1.9947    2.7452    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    4.1285   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    4.4613   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    2.5678   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    0.3952   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0021   -1.3693   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008372

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H62N12O12/c1-16(47)41-19(7-4-10-40-23(50)12-18(37)6-3-9-39-22(49)11-17(36)5-2-8-34)13-24(51)42-27-28(52)29(57-32(38)55)21(15-46)56-30(27)45-33-43-25(20(48)14-35)26(44-33)31(53)54/h17-21,25-30,46,48,52H,2-15,34-37H2,1H3,(H2,38,55)(H,39,49)(H,40,50)(H,41,47)(H,42,51)(H,53,54)(H2,43,44,45)/t17-,18-,19+,20+,21-,25+,26-,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
JAVLRUXTMWRPQN-DZQBZNCESA-N

> <FORMULA>
C33H62N12O12

> <MOLECULAR_WEIGHT>
818.931

> <EXACT_MASS>
818.461015484

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.78645824757697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2S,3R,4R,5S,6S)-3-[(3R)-6-[(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido]-3-acetamidohexanamido]-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-10.425568969167914

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.565471407092097

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674781107611669

> <JCHEM_PKA_STRONGEST_BASIC>
10.350697389966882

> <JCHEM_POLAR_SURFACE_AREA>
416.44000000000005

> <JCHEM_REFRACTIVITY>
197.82349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2S,3R,4R,5S,6S)-3-[(3R)-6-[(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido]-3-acetamidohexanamido]-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
   -0.7429   -1.8465   -3.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.4181   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.1781   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.3087   -2.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    1.7701   -2.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6138    1.7836   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    3.0034   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    3.6422   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    2.7064   -2.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    1.9609   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.0826   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    1.0431   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.1245   -1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4929    0.9453   -0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -0.7629   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826   -1.7788    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -2.8005   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846   -2.3783   -1.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   -1.7626   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -1.6188    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6521   -1.3571   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8677   -1.0234   -0.3329 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9718   -0.6572   -1.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.0809    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1944    1.3831    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0135    2.3643    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2727    2.4971    1.8747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    2.5270   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    2.2585   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2906    1.6392    0.8487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7407    1.3667    0.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8646    0.0212    0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1666   -0.6142    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -0.3744    1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2309   -1.1148    1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2758   -2.0337    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2386   -2.8279    2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2584   -2.0891    3.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0314   -1.9429   -0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0993   -1.5669   -1.1898 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1721   -0.2030   -1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4425   -2.0368   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4305   -3.4411   -0.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220   -1.5397   -0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    1.2463    1.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    0.9998    3.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1802    0.9298    4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    0.6944    5.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777   -0.0062    2.7339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7713   -1.2639    2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789   -2.4564    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -3.7405    2.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -2.2939    3.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    0.6402    1.6912 C   0  0  2  0  0  0  0  0  0  0  0  0
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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      -0.743  -1.847  -3.532  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.442  -0.418  -3.311  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.143   0.178  -4.273  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.747   0.309  -2.146  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.361   1.770  -2.084  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.614   1.784  -0.976  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.304   3.003  -0.560  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.157   3.642  -1.640  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.076   2.706  -2.198  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.043   1.961  -1.496  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.154   2.083  -0.268  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.900   1.043  -2.268  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.688   0.125  -1.376  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.493   0.945  -0.489  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.773  -0.763  -0.622  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.383  -1.779   0.280  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.213  -2.801  -0.402  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.385  -2.378  -1.088  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.475  -1.763  -0.393  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.337  -1.619   0.840  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.652  -1.357  -1.137  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.868  -1.023  -0.333  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.972  -0.657  -1.253  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.628   0.081   0.637  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.194   1.383   0.018  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.014   2.364   1.179  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.273   2.497   1.875  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.654   2.527  -1.872  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.328   2.259  -0.613  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.659   2.416   0.484  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.649   1.836  -0.411  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.291   1.639   0.849  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.741   1.367   0.770  0.00  0.00           C+0
HETATM   34  N   UNK     0      -5.865   0.021   0.177  0.00  0.00           N+0
HETATM   35  C   UNK     0      -7.167  -0.614   0.235  0.00  0.00           C+0
HETATM   36  N   UNK     0      -7.985  -0.374   1.176  0.00  0.00           N+0
HETATM   37  C   UNK     0      -9.231  -1.115   1.047  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.276  -2.034   2.214  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.239  -2.828   2.423  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.258  -2.089   3.164  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.031  -1.943  -0.200  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.099  -1.567  -1.190  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.172  -0.203  -1.415  0.00  0.00           O+0
HETATM   44  C   UNK     0     -11.443  -2.037  -0.702  0.00  0.00           C+0
HETATM   45  N   UNK     0     -11.431  -3.441  -0.441  0.00  0.00           N+0
HETATM   46  N   UNK     0      -7.722  -1.540  -0.660  0.00  0.00           N+0
HETATM   47  O   UNK     0      -6.388   1.246   1.980  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.499   1.000   3.030  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.180   0.930   4.359  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.208   0.694   5.334  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.478  -0.006   2.734  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.771  -1.264   2.341  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.379  -2.456   2.887  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.718  -3.740   2.450  0.00  0.00           N+0
HETATM   55  O   UNK     0      -3.635  -2.294   3.889  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.537   0.640   1.691  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.518   1.255   2.441  0.00  0.00           O+0
HETATM   58  H   UNK     0      -0.507  -2.479  -2.668  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.843  -1.932  -3.718  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.175  -2.265  -4.387  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.223  -0.126  -1.353  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.130   1.972  -3.040  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.193   1.294  -0.049  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.431   1.045  -1.287  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.629   3.796  -0.122  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.995   2.745   0.284  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.560   4.128  -2.413  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.720   4.461  -1.084  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.014   2.568  -3.259  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.233   0.395  -2.925  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.573   1.625  -2.971  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.402  -0.467  -2.038  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.233   0.879   0.505  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.507   1.937  -0.832  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.127  -1.281  -1.396  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.046  -0.149  -0.037  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.529  -2.338   0.767  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.929  -1.268   1.115  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.571  -3.537   0.389  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.558  -3.435  -1.069  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.439  -2.548  -2.129  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.938  -2.095  -1.940  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.422  -0.412  -1.732  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.245  -1.919   0.240  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.002  -1.369  -2.044  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.727   0.259  -1.727  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.938  -0.200   1.445  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.604   0.336   1.174  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.915   1.794  -0.695  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.236   1.240  -0.508  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.219   1.928   1.854  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.648   3.336   0.841  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.256   3.456   2.309  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.365   1.831   2.685  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.297   2.354  -2.742  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.438   3.633  -1.889  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.226   1.641  -1.289  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.115   2.607   1.412  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.309   2.035   0.131  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.093  -0.488  -0.272  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.093  -0.447   1.015  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.385  -1.695   4.099  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.023  -3.014   0.043  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.861  -2.131  -2.125  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.884   0.183  -0.829  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.733  -1.503   0.243  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.176  -1.740  -1.480  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.349  -3.853  -0.631  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.630  -3.964  -0.807  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.291  -1.907  -1.532  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.932   1.989   3.107  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.960   0.197   4.480  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.618   1.943   4.579  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.688   0.518   6.180  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.826  -0.110   3.660  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.621  -4.201   2.668  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.029  -4.274   1.878  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.080  -0.180   1.135  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.823   1.446   3.359  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   61                                                  
CONECT    5    4    6   28   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   69                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   70   71                                             
CONECT   13   12   14   15   72                                             
CONECT   14   13   73   74                                                  
CONECT   15   13   16   75   76                                             
CONECT   16   15   17   77   78                                             
CONECT   17   16   18   79   80                                             
CONECT   18   17   19   81                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   82   83                                             
CONECT   22   21   23   24   84                                             
CONECT   23   22   85   86                                                  
CONECT   24   22   25   87   88                                             
CONECT   25   24   26   89   90                                             
CONECT   26   25   27   91   92                                             
CONECT   27   26   93   94                                                  
CONECT   28    5   29   95   96                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   97                                                  
CONECT   32   31   33   56   98                                             
CONECT   33   32   34   47   99                                             
CONECT   34   33   35  100                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41  101                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38  102                                                       
CONECT   41   37   42   46  103                                             
CONECT   42   41   43   44  104                                             
CONECT   43   42  105                                                       
CONECT   44   42   45  106  107                                             
CONECT   45   44  108  109                                                  
CONECT   46   41   35  110                                                  
CONECT   47   33   48                                                       
CONECT   48   47   49   51  111                                             
CONECT   49   48   50  112  113                                             
CONECT   50   49  114                                                       
CONECT   51   48   52   56  115                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53  116  117                                                  
CONECT   55   53                                                            
CONECT   56   51   57   32  118                                             
CONECT   57   56  119                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   37                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   54                                                            
CONECT  117   54                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  240    0
END

RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
   -0.7429   -1.8465   -3.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.4181   -3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.1781   -4.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.3087   -2.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    1.7701   -2.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6138    1.7836   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    3.0034   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    3.6422   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    2.7064   -2.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    1.9609   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.0826   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    1.0431   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.1245   -1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 94  1  0
 28 95  1  0
 28 96  1  0
 31 97  1  0
 32 98  1  1
 33 99  1  6
 34100  1  0
 37101  1  6
 40102  1  0
 41103  1  1
 42104  1  6
 43105  1  0
 44106  1  0
 44107  1  0
 45108  1  0
 45109  1  0
 46110  1  0
 48111  1  1
 49112  1  0
 49113  1  0
 50114  1  0
 51115  1  1
 54116  1  0
 54117  1  0
 56118  1  6
 57119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S,5S)-4-[(1R)-2-Amino-1-hydroxyethyl]-2-[(3-{[6-({3-amino-6-[(3,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyhexylidene}amino)-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene]amino}-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl)amino]-4,5-dihydro-1H-imidazole-5-carboxylate	Generator

Chemical Formula

C₃₃H₆₂N₁₂O₁₂

Average Mass

818.9310 Da

Monoisotopic Mass

818.46102 Da

IUPAC Name

(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2S,3R,4R,5S,6S)-3-[(3R)-6-[(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido]-3-acetamidohexanamido]-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CCCNC(=O)CC(N)CCCNC(=O)CC(N)CCCN)CC(=O)NC1C(NC2=N[C@@H]([C@H](N2)[C@H](O)CN)C(O)=O)OC(CO)C(OC(N)=O)C1O

InChI Identifier

InChI=1S/C33H62N12O12/c1-16(47)41-19(7-4-10-40-23(50)12-18(37)6-3-9-39-22(49)11-17(36)5-2-8-34)13-24(51)42-27-28(52)29(57-32(38)55)21(15-46)56-30(27)45-33-43-25(20(48)14-35)26(44-33)31(53)54/h17-21,25-30,46,48,52H,2-15,34-37H2,1H3,(H2,38,55)(H,39,49)(H,40,50)(H,41,47)(H,42,51)(H,53,54)(H2,43,44,45)/t17?,18?,19?,20-,21?,25-,26+,27?,28?,29?,30?/m1/s1

InChI Key

JAVLRUXTMWRPQN-DZQBZNCESA-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 qinlingensis	NPAtlas	19300469

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	-3.1	ALOGPS
logP	-10	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	10.35	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	416.44 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	197.82 m³·mol⁻¹	ChemAxon
Polarizability	83.79 Å³	ChemAxon
Number of Rings	2	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

NPA016899

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ji Z, Wang M, Wei S, Zhang J, Wu W: Isolation, structure elucidation and antibacterial activities of streptothricin acids. J Antibiot (Tokyo). 2009 May;62(5):233-7. doi: 10.1038/ja.2009.16. Epub 2009 Mar 20. [PubMed:19300469 ]

Showing NP-Card for N-acetyl-streptothricin D acid (NP0008372)

MOL for NP0008372 (N-acetyl-streptothricin D acid)

3D MOL for NP0008372 (N-acetyl-streptothricin D acid)

3D SDF for NP0008372 (N-acetyl-streptothricin D acid)

3D-SDF for NP0008372 (N-acetyl-streptothricin D acid)

PDB for NP0008372 (N-acetyl-streptothricin D acid)

3D PDB for NP0008372 (N-acetyl-streptothricin D acid)

SMILES for NP0008372 (N-acetyl-streptothricin D acid)

INCHI for NP0008372 (N-acetyl-streptothricin D acid)

Structure for NP0008372 (N-acetyl-streptothricin D acid)

3D Structure for NP0008372 (N-acetyl-streptothricin D acid)