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Showing NP-Card for Liposidomycin-C-(I) (NP0023820)

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Record Information
Version2.0
Created at2021-01-06 08:51:39 UTC
Updated at2021-07-15 17:42:47 UTC
NP-MRD IDNP0023820
Secondary Accession NumbersNone
Natural Product Identification
Common NameLiposidomycin-C-(I)
Provided ByNPAtlasNPAtlas Logo
Description Liposidomycin-C-(I) is found in Streptomyces griseosporeus and Streptomyces sp. SN-1061M. Based on a literature review very few articles have been published on 2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]tetradecanoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023820 (Liposidomycin-C-(I))


  Mrv1652307042108213D          

136139  0  0  0  0            999 V2000
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 64130  1  1  0  0  0
 65131  1  0  0  0  0
 65132  1  0  0  0  0
 65133  1  0  0  0  0
 66134  1  0  0  0  0
 66135  1  0  0  0  0
 69136  1  0  0  0  0
M  END
Download

3D MOL for NP0023820 (Liposidomycin-C-(I))

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
   13.2886   -4.0535   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342   -3.6266   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2581   -4.0943   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217   -3.6949   -1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113   -2.1966   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057   -1.9866   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262   -0.5441   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723    0.1935   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -0.3615    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -0.4276    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5918   -3.9625    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66135  1  0
 69136  1  0
M  END
Download

3D SDF for NP0023820 (Liposidomycin-C-(I))


  Mrv1652307042108213D          

136139  0  0  0  0            999 V2000
   13.2886   -4.0535   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342   -3.6266   -0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2581   -4.0943   -1.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8217   -3.6949   -1.6845 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7262   -0.5441   -1.7715 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1723    0.1935   -0.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3780    0.0236    0.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C(=O)O[C@]1([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]1([H])C(=O)O[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@]1([H])O[S](=O)(=O)O[H])[C@]1([H])O[C@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-23(63-28(51)18-22(2)17-27(49)50)19-29(52)64-25-21-45(3)31(38(56)46(4)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(20-43)65-41)36-33(54)34(55)39(66-36)47-16-15-26(48)44-42(47)59/h15-16,22-25,30-37,39,41,53-55H,5-14,17-21,43H2,1-4H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/t22-,23+,24+,25+,30+,31+,32+,33-,34-,35+,36+,37-,39-,41+/m0/s1

> <INCHI_KEY>
NUIXFOOZWGAKIP-UHFFFAOYSA-N

> <FORMULA>
C42H67N5O21S

> <MOLECULAR_WEIGHT>
1010.07

> <EXACT_MASS>
1009.404925371

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
101.84768659554709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,6R)-2-[(R)-{[(2R,3S,4R,5R)-5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[(2R,3S,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}tetradecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-4.227683805291652

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6727056077752027

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7867675016643814

> <JCHEM_PKA_STRONGEST_BASIC>
9.001190232535

> <JCHEM_POLAR_SURFACE_AREA>
378.16

> <JCHEM_REFRACTIVITY>
230.7232000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6R)-2-[(R)-{[(2R,3S,4R,5R)-5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[(2R,3S,4S,5S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}tetradecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023820 (Liposidomycin-C-(I))

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
   13.2886   -4.0535   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342   -3.6266   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2581   -4.0943   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217   -3.6949   -1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113   -2.1966   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057   -1.9866   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262   -0.5441   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723    0.1935   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -0.3615    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -0.4276    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    0.9216    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.8474    1.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3780    0.0236    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -0.1346    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.9624   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.4615    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    0.1707    0.9077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1601    1.3338    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    0.9978    0.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    2.2039    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -0.1306   -0.1904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2715   -0.2743   -0.7701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3344   -0.2691    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1153   -1.3736    0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0015   -1.8959    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5379   -0.8827    2.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1013   -1.4218    3.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -2.0978    4.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7313   -0.3423    1.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5793    1.0256    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6041   -1.0969    0.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2016   -2.3634    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0899   -2.8602   -0.9472 S   0  0  1  0  0  6  0  0  0  0  0  0
  -10.4209   -3.3720   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3261   -1.7791   -1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320   -4.1707   -1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    0.6691   -1.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7798    0.2032   -2.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511    1.1531   -3.5860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9125    0.7955   -4.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8364    0.0846   -5.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9240   -0.2183   -6.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1780    0.2260   -5.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1735   -0.0437   -6.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2526    0.9451   -4.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1639    1.2204   -4.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3368    1.9005   -3.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    1.2279   -4.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0662    2.5806   -4.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    0.5870   -3.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5022   -0.7630   -3.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -1.3636    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -2.4491    0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -1.4490    1.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -2.5182    2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.5529    2.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3313   -1.1756    2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.3977    3.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -2.5119    3.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    2.1779    1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    2.7615    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.1458    3.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    4.1718    2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    4.5893    3.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3750    4.4704    4.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    5.9519    3.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    6.0348    2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    5.0842    2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    7.2693    2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5918   -3.9625    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116   -3.4203   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3751   -5.1287   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7479   -2.5277   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2359   -4.0672    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2935   -5.2139   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8823   -3.7321   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426   -4.1106   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2594   -4.1021   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0853   -1.6879   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9709   -1.7533   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5454   -2.5295   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329   -2.3986   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820   -0.0708   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640   -0.4222   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    1.2680   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    0.1502   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542   -1.3520    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1039    0.2830    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189   -1.1275    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -0.8987    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    1.4193   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537    1.5474    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    0.4196    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.4014   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -1.0193   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.5922    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    1.6044   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    2.2263    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.9055    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    2.2061    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    2.7255   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.2452   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -1.2913   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238   -2.1844   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843   -0.1139    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9475   -2.1159    3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -0.5409    4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -1.8569    5.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8254    1.2984    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -0.6675   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5506   -4.4731   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023820 (Liposidomycin-C-(I))

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      13.289  -4.053  -0.110  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.834  -3.627  -0.238  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.258  -4.094  -1.550  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.822  -3.695  -1.685  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.611  -2.197  -1.657  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.106  -1.987  -1.774  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.726  -0.544  -1.772  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.172   0.194  -0.549  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.670  -0.362   0.736  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.194  -0.428   0.907  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.563   0.922   0.833  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.050   0.847   1.032  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.378   0.024   0.014  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.933  -0.135   0.113  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.425  -0.962  -0.734  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.054   0.462   0.965  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.302   0.171   0.908  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.160   1.334   0.547  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.573   0.998   0.542  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.293   2.204   0.441  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.925  -0.131  -0.190  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.271  -0.274  -0.770  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.334  -0.269   0.095  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.115  -1.374   0.140  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.002  -1.896   1.458  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.538  -0.883   2.254  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.101  -1.422   3.548  0.00  0.00           C+0
HETATM   28  N   UNK     0      -6.115  -2.098   4.343  0.00  0.00           N+0
HETATM   29  C   UNK     0      -7.731  -0.342   1.452  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.579   1.026   1.228  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.604  -1.097   0.180  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.202  -2.363   0.362  0.00  0.00           O+0
HETATM   33  S   UNK     0      -9.090  -2.860  -0.947  0.00  0.00           S+0
HETATM   34  O   UNK     0     -10.421  -3.372  -0.478  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.326  -1.779  -1.950  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.332  -4.171  -1.724  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.598   0.669  -1.905  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.780   0.203  -2.545  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.851   1.153  -3.586  0.00  0.00           C+0
HETATM   40  N   UNK     0      -6.912   0.796  -4.455  0.00  0.00           N+0
HETATM   41  C   UNK     0      -6.836   0.085  -5.578  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.924  -0.218  -6.365  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.178   0.226  -5.998  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.174  -0.044  -6.707  0.00  0.00           O+0
HETATM   45  N   UNK     0      -9.253   0.945  -4.862  0.00  0.00           N+0
HETATM   46  C   UNK     0      -8.164   1.220  -4.117  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.337   1.901  -3.069  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.487   1.228  -4.177  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.066   2.581  -4.178  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.642   0.587  -3.061  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.502  -0.763  -3.390  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.667  -1.364   0.646  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.211  -2.449   0.278  0.00  0.00           O+0
HETATM   54  N   UNK     0      -1.864  -1.449   1.827  0.00  0.00           N+0
HETATM   55  C   UNK     0      -2.166  -2.518   2.756  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.785  -0.553   2.169  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.331  -1.176   2.888  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.278  -0.398   3.252  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.376  -2.512   3.164  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.588   2.178   1.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.072   2.761   2.133  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.991   2.146   3.225  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.592   4.172   2.068  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.172   4.589   3.451  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.375   4.470   4.370  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.559   5.952   3.506  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.335   6.035   2.685  0.00  0.00           C+0
HETATM   68  O   UNK     0      -0.168   5.084   2.063  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.309   7.269   2.596  0.00  0.00           O+0
HETATM   70  H   UNK     0      13.592  -3.962   0.974  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.912  -3.420  -0.753  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.375  -5.129  -0.351  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.748  -2.528  -0.191  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.236  -4.067   0.606  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.293  -5.214  -1.623  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.882  -3.732  -2.394  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.343  -4.111  -2.597  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.259  -4.102  -0.802  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.085  -1.688  -2.522  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.971  -1.753  -0.716  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.545  -2.530  -0.996  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.833  -2.399  -2.781  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.282  -0.071  -2.634  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.664  -0.422  -1.990  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.923   1.268  -0.687  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.285   0.150  -0.511  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.154  -1.352   0.898  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.104   0.283   1.552  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.819  -1.127   0.109  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.019  -0.899   1.920  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.833   1.419  -0.098  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.954   1.547   1.659  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.859   0.420   2.062  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.573   0.401  -1.039  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.819  -1.019  -0.029  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.495  -0.592   0.088  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.879   1.604  -0.516  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.998   2.226   1.191  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.847   2.906   1.216  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.353   2.206   0.665  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.012   2.725  -0.520  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.188  -0.245  -1.036  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.297  -1.291  -1.277  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.824  -2.184  -0.524  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.784  -0.114   2.405  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.947  -2.116   3.382  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.520  -0.541   4.094  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.327  -1.857   5.350  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.222  -3.138   4.231  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.681  -0.471   1.985  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.825   1.298   0.328  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.000  -0.668  -0.723  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.551  -4.473  -1.199  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.844   1.690  -1.605  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.098   2.106  -3.070  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.887  -0.279  -5.894  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.821  -0.809  -7.289  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.210   1.289  -4.573  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.334   0.761  -5.145  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.636   3.111  -3.567  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.704   1.119  -2.904  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.358  -1.024  -3.812  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.263  -2.674   2.865  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.828  -2.195   3.760  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.627  -3.418   2.473  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.268   0.263   2.786  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.978  -3.086   2.560  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.424   4.838   1.700  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.807   4.205   1.320  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.437   3.843   3.814  0.00  0.00           H+0
HETATM  131  H   UNK     0       3.510   5.428   4.931  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.292   4.234   3.783  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.254   3.661   5.117  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.276   6.220   4.563  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.268   6.753   3.186  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.155   8.149   2.740  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   73   74                                             
CONECT    3    2    4   75   76                                             
CONECT    4    3    5   77   78                                             
CONECT    5    4    6   79   80                                             
CONECT    6    5    7   81   82                                             
CONECT    7    6    8   83   84                                             
CONECT    8    7    9   85   86                                             
CONECT    9    8   10   87   88                                             
CONECT   10    9   11   89   90                                             
CONECT   11   10   12   91   92                                             
CONECT   12   11   13   60   93                                             
CONECT   13   12   14   94   95                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   56   96                                             
CONECT   18   17   19   97   98                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   99  100  101                                             
CONECT   21   19   22   52  102                                             
CONECT   22   21   23   37  103                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   31  104                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   29  105                                             
CONECT   27   26   28  106  107                                             
CONECT   28   27  108  109                                                  
CONECT   29   26   30   31  110                                             
CONECT   30   29  111                                                       
CONECT   31   29   32   24  112                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33  113                                                       
CONECT   37   22   38   50  114                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   48  115                                             
CONECT   40   39   41   46                                                  
CONECT   41   40   42  116                                                  
CONECT   42   41   43  117                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  118                                                  
CONECT   46   45   47   40                                                  
CONECT   47   46                                                            
CONECT   48   39   49   50  119                                             
CONECT   49   48  120                                                       
CONECT   50   48   51   37  121                                             
CONECT   51   50  122                                                       
CONECT   52   21   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54  123  124  125                                             
CONECT   56   54   57   17  126                                             
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57  127                                                       
CONECT   60   12   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64  128  129                                             
CONECT   64   63   65   66  130                                             
CONECT   65   64  131  132  133                                             
CONECT   66   64   67  134  135                                             
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67  136                                                       
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    2                                                            
CONECT   75    3                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    5                                                            
CONECT   81    6                                                            
CONECT   82    6                                                            
CONECT   83    7                                                            
CONECT   84    7                                                            
CONECT   85    8                                                            
CONECT   86    8                                                            
CONECT   87    9                                                            
CONECT   88    9                                                            
CONECT   89   10                                                            
CONECT   90   10                                                            
CONECT   91   11                                                            
CONECT   92   11                                                            
CONECT   93   12                                                            
CONECT   94   13                                                            
CONECT   95   13                                                            
CONECT   96   17                                                            
CONECT   97   18                                                            
CONECT   98   18                                                            
CONECT   99   20                                                            
CONECT  100   20                                                            
CONECT  101   20                                                            
CONECT  102   21                                                            
CONECT  103   22                                                            
CONECT  104   24                                                            
CONECT  105   26                                                            
CONECT  106   27                                                            
CONECT  107   27                                                            
CONECT  108   28                                                            
CONECT  109   28                                                            
CONECT  110   29                                                            
CONECT  111   30                                                            
CONECT  112   31                                                            
CONECT  113   36                                                            
CONECT  114   37                                                            
CONECT  115   39                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   45                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   59                                                            
CONECT  128   63                                                            
CONECT  129   63                                                            
CONECT  130   64                                                            
CONECT  131   65                                                            
CONECT  132   65                                                            
CONECT  133   65                                                            
CONECT  134   66                                                            
CONECT  135   66                                                            
CONECT  136   69                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  278    0
END
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3D PDB for NP0023820 (Liposidomycin-C-(I))

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SMILES for NP0023820 (Liposidomycin-C-(I))
[H]OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C(=O)O[C@]1([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]1([H])C(=O)O[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@]1([H])O[S](=O)(=O)O[H])[C@]1([H])O[C@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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INCHI for NP0023820 (Liposidomycin-C-(I))
InChI=1S/C42H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-23(63-28(51)18-22(2)17-27(49)50)19-29(52)64-25-21-45(3)31(38(56)46(4)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(20-43)65-41)36-33(54)34(55)39(66-36)47-16-15-26(48)44-42(47)59/h15-16,22-25,30-37,39,41,53-55H,5-14,17-21,43H2,1-4H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/t22-,23+,24+,25+,30+,31+,32+,33-,34-,35+,36+,37-,39-,41+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]tetradecanoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylateGenerator
2-({[5-(aminomethyl)-4-hydroxy-3-(sulphooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]tetradecanoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylateGenerator
2-({[5-(aminomethyl)-4-hydroxy-3-(sulphooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]tetradecanoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acidGenerator
Chemical FormulaC42H67N5O21S
Average Mass1010.0700 Da
Monoisotopic Mass1009.40493 Da
IUPAC Name(2R,5R,6R)-2-[(R)-{[(2R,3S,4R,5R)-5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[(2R,3S,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}tetradecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
Traditional Name(2R,5R,6R)-2-[(R)-{[(2R,3S,4R,5R)-5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[(2R,3S,4S,5S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}tetradecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2OS(O)(=O)=O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O
InChI Identifier
InChI=1S/C42H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-23(63-28(51)18-22(2)17-27(49)50)19-29(52)64-25-21-45(3)31(38(56)46(4)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(20-43)65-41)36-33(54)34(55)39(66-36)47-16-15-26(48)44-42(47)59/h15-16,22-25,30-37,39,41,53-55H,5-14,17-21,43H2,1-4H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)
InChI KeyNUIXFOOZWGAKIP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces griseosporeusBacteria
Streptomyces sp. SN-1061MNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.42ALOGPS
logP-4.2ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area378.16 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity230.72 m³·mol⁻¹ChemAxon
Polarizability101.85 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019913  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8593962  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10418532  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References