NP-MRD: Showing NP-Card for Serobactin A (NP0011418)

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Record Information

Version

2.0

Created at

2021-01-05 21:07:05 UTC

Updated at

2021-07-15 17:08:53 UTC

NP-MRD ID

NP0011418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Serobactin A

Provided By

NPAtlas

Description

Serobactin A belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Serobactin A is found in Herbaspirillum. Serobactin A was first documented in 2013 (PMID: 23320867). Based on a literature review very few articles have been published on Serobactin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

112112  0  0  0  0            999 V2000
   11.1937   -1.1601   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723   -0.3623   -3.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5633    0.0242   -2.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2102   -1.2183   -1.4711 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5702   -0.8274   -0.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2725   -2.0604    0.6662 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6830   -1.9184    1.9956 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3415   -1.4075    2.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9146   -0.0688    1.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5134    0.2292    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759   -0.5664    3.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.3912    1.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    1.7680    2.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5101    1.2913    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    0.0816    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    2.1388    0.7503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    1.7585   -0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2063    1.4712   -1.5238 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1219    0.4387   -1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.6329    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.0776    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.1622   -0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.9144    0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5628   -0.5460    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.6815    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.5178    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.2530    1.5337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7988   -1.3991    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854   -1.6226   -0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927   -1.2909    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0961   -1.4140   -0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9890   -2.6368   -0.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8100   -2.7128   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9901   -0.2326   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0012    0.4803    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7915    0.0919   -1.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6503    1.2306   -1.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9576    2.5214   -1.9688 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8879    3.6353   -1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0771    3.6537   -2.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4335    2.3155   -2.8181 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2845    2.2152   -3.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9213    1.1262   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5620    0.0366   -2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -2.0556    2.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3630   -1.8601    3.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.4318    2.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.0282   -0.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0259   -2.5813   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -1.5573   -2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.9970   -2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -1.7719   -3.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    3.1908    2.7094 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3787    3.5793    3.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    3.2323    3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    3.8016    4.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    2.6902    3.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550   -1.1154   -4.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2036   -0.8327   -5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4718   -2.2486   -4.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0656   -0.9961   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4931    0.5300   -4.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6440    0.6195   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    0.6554   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0933   -1.8254   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830   -1.8617   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3554   -0.2035    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449   -0.1420   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2605   -2.6220    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6765   -2.7902    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.3806    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001   -2.9718    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543   -2.1517    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484   -1.5381    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    0.6917    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    0.0277    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350    2.0296    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.1269    3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8501    2.6173   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    2.4160   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    1.2240   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.3977   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.6174   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -1.2949    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -2.5327    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.1521    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6046   -1.1291    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980   -1.4643   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4603   -3.5652   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6798   -2.4226    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7664   -2.4794   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7611   -0.4802   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0694   -3.4466   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0373    3.1752    3.4262 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
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M  END

     RDKit          3D

112112  0  0  0  0  0  0  0  0999 V2000
   11.1937   -1.1601   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723   -0.3623   -3.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633    0.0242   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102   -1.2183   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   -0.8274   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   -2.0604    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6830   -1.9184    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9146   -0.0688    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.2292    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759   -0.5664    3.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5103    1.7680    2.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5101    1.2913    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    0.0816    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5547    1.7585   -0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2063    1.4712   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.4387   -1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.6329    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.0776    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.1622   -0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.9144    0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121543D          

112112  0  0  0  0            999 V2000
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   -0.0894   -1.4323   -3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    3.8490    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    4.4518    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 37  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
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  4 65  1  0  0  0  0
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 53110  1  6  0  0  0
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 57112  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)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])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H55N7O17/c1-3-4-5-6-7-8-9-12-20(44)37-22(24(45)32(53)54)29(50)36-19(15-42)27(48)39-23(25(46)33(55)56)30(51)38-21(16(2)43)28(49)35-18(14-41)26(47)34-17-11-10-13-40(57)31(17)52/h16-19,21-25,41-43,45-46,57H,3-15H2,1-2H3,(H,34,47)(H,35,49)(H,36,50)(H,37,44)(H,38,51)(H,39,48)(H,53,54)(H,55,56)/t16-,17-,18-,19-,21+,22-,23+,24-,25-/m0/s1

> <INCHI_KEY>
UQVQVNBATHXZKG-ZRMVRKGCSA-N

> <FORMULA>
C33H55N7O17

> <MOLECULAR_WEIGHT>
821.835

> <EXACT_MASS>
821.365443339

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.35870300549807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-[(2S)-2-[(2S,3S)-3-carboxy-2-decanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-2-hydroxy-3-{[(1R,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-5.605497576333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7605663849700925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.142514075432467

> <JCHEM_PKA_STRONGEST_BASIC>
-5.743771291563243

> <JCHEM_POLAR_SURFACE_AREA>
390.89000000000004

> <JCHEM_REFRACTIVITY>
188.33500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-[(2S)-2-[(2S,3S)-3-carboxy-2-decanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-2-hydroxy-3-{[(1R,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112112  0  0  0  0  0  0  0  0999 V2000
   11.1937   -1.1601   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723   -0.3623   -3.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633    0.0242   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102   -1.2183   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   -0.8274   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   -2.0604    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6830   -1.9184    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415   -1.4075    2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9146   -0.0688    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.2292    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759   -0.5664    3.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.3912    1.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    1.7680    2.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5101    1.2913    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    0.0816    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    2.1388    0.7503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    1.7585   -0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2063    1.4712   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.4387   -1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.6329    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.0776    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.1622   -0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.9144    0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5628   -0.5460    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.6815    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.5178    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.2530    1.5337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7988   -1.3991    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854   -1.6226   -0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927   -1.2909    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0961   -1.4140   -0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9890   -2.6368   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8100   -2.7128   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0012    0.4803    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7915    0.0919   -1.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6503    1.2306   -1.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.8879    3.6353   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0771    3.6537   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4335    2.3155   -2.8181 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2845    2.2152   -3.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9213    1.1262   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5620    0.0366   -2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -2.0556    2.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3630   -1.8601    3.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.4318    2.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.0282   -0.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0259   -2.5813   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -1.5573   -2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.9970   -2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -1.7719   -3.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    3.1908    2.7094 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3787    3.5793    3.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    3.2323    3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    3.8016    4.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    2.6902    3.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550   -1.1154   -4.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2036   -0.8327   -5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4718   -2.2486   -4.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0656   -0.9961   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4931    0.5300   -4.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6440    0.6195   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    0.6554   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0933   -1.8254   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830   -1.8617   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3554   -0.2035    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449   -0.1420   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2605   -2.6220    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6765   -2.7902    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.3806    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001   -2.9718    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543   -2.1517    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484   -1.5381    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    0.6917    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    0.0277    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350    2.0296    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.1269    3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.1710    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    2.6173   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    2.4160   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    1.2240   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.3977   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.6174   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -1.2949    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -2.5327    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.1521    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6046   -1.1291    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980   -1.4643   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4603   -3.5652   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6798   -2.4226    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7664   -2.4794   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7611   -0.4802   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8763    1.5007   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9454    2.4749   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791    2.5899   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1549    3.3385   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3397    4.5661   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9433    4.0503   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8352    4.2793   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1821    2.9918   -4.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605   -1.7854    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -0.8067    3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -2.1136    4.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -2.5904    3.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -3.9188    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -2.8368   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -3.4466   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -1.4323   -3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    3.8490    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    4.4518    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    3.1752    3.4262 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
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 28 30  1  0
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 38 39  1  0
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 43 44  2  0
 27 45  1  0
 45 46  1  0
 45 47  1  0
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 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 13 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 43 37  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
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  3 64  1  0
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 40 99  1  0
 40100  1  0
 42101  1  0
 45102  1  1
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 46104  1  0
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 52109  1  0
 53110  1  6
 54111  1  0
 57112  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      11.194  -1.160  -4.378  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.172  -0.362  -3.566  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.563   0.024  -2.253  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.210  -1.218  -1.471  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.570  -0.827  -0.120  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.273  -2.060   0.666  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.683  -1.918   1.996  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.341  -1.408   2.243  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.915  -0.069   1.794  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.513   0.229   2.300  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.976  -0.566   3.084  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.839   1.391   1.890  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.510   1.768   2.341  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.510   1.291   1.316  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.602   0.082   1.014  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.563   2.139   0.750  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.555   1.759  -0.201  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.206   1.471  -1.524  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.122   0.439  -1.517  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.696   0.633   0.281  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.976   0.078   1.385  0.00  0.00           O+0
HETATM   22  N   UNK     0      -0.418   0.162  -0.437  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.220  -0.914   0.047  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.563  -0.546   0.532  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.914   0.682   0.528  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.479  -1.518   1.012  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.791  -1.253   1.534  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.799  -1.399   0.438  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.385  -1.623  -0.715  0.00  0.00           O+0
HETATM   30  N   UNK     0      -7.193  -1.291   0.660  0.00  0.00           N+0
HETATM   31  C   UNK     0      -8.096  -1.414  -0.481  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.989  -2.637  -0.323  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.810  -2.713  -1.432  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.990  -0.233  -0.439  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.001   0.480   0.630  0.00  0.00           O+0
HETATM   36  N   UNK     0      -9.791   0.092  -1.539  0.00  0.00           N+0
HETATM   37  C   UNK     0     -10.650   1.231  -1.458  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.958   2.521  -1.969  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.888   3.635  -1.457  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.077   3.654  -2.380  0.00  0.00           C+0
HETATM   41  N   UNK     0     -12.434   2.316  -2.818  0.00  0.00           N+0
HETATM   42  O   UNK     0     -13.284   2.215  -3.854  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.921   1.126  -2.192  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.562   0.037  -2.282  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.220  -2.056   2.698  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.363  -1.860   3.915  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.253  -3.432   2.430  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.246  -2.028  -0.946  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.026  -2.581  -1.155  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.820  -1.557  -2.237  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.923  -0.997  -2.362  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.042  -1.772  -3.391  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.325   3.191   2.709  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.379   3.579   3.597  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.081   3.232   3.594  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.153   3.802   4.723  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.885   2.690   3.250  0.00  0.00           O+0
HETATM   58  H   UNK     0      10.155  -1.115  -4.023  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.204  -0.833  -5.452  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.472  -2.249  -4.383  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.066  -0.996  -3.378  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.493   0.530  -4.155  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.644   0.620  -2.414  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.271   0.655  -1.640  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.093  -1.825  -1.195  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.483  -1.862  -1.981  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.355  -0.204   0.403  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.745  -0.142  -0.303  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.261  -2.622   0.754  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.677  -2.790   0.012  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.424  -1.381   2.713  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.700  -2.972   2.488  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.554  -2.152   1.836  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.148  -1.538   3.373  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.638   0.692   2.123  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.802   0.028   0.686  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.335   2.030   1.206  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.265   1.127   3.239  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.590   3.171   0.977  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.850   2.617  -0.395  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.719   2.416  -1.876  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.409   1.224  -2.267  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.722  -0.398  -1.885  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.663   0.617  -1.341  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.708  -1.295   1.023  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.137  -2.533   0.980  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.855  -0.152   1.803  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.605  -1.129   1.587  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.598  -1.464  -1.447  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.460  -3.565  -0.143  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.680  -2.423   0.543  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.766  -2.479  -1.246  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.761  -0.480  -2.401  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.876   1.501  -0.388  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.945   2.475  -3.061  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.979   2.590  -1.491  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.155   3.338  -0.406  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.340   4.566  -1.489  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.943   4.050  -1.813  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.835   4.279  -3.255  0.00  0.00           H+0
HETATM  101  H   UNK     0     -13.182   2.992  -4.436  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.261  -1.785   2.962  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.036  -0.807   3.953  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.007  -2.114   4.786  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.523  -2.590   3.872  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.526  -3.919   2.898  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.903  -2.837  -0.568  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.069  -3.447  -0.718  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.089  -1.432  -3.336  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.186   3.849   1.882  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.707   4.452   3.216  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.037   3.175   3.426  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6    5    7   69   70                                             
CONECT    7    6    8   71   72                                             
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   77                                                  
CONECT   13   12   14   53   78                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   79                                                  
CONECT   17   16   18   20   80                                             
CONECT   18   17   19   81   82                                             
CONECT   19   18   83                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   84                                                  
CONECT   23   22   24   48   85                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   86                                                  
CONECT   27   26   28   45   87                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   88                                                  
CONECT   31   30   32   34   89                                             
CONECT   32   31   33   90   91                                             
CONECT   33   32   92                                                       
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   93                                                  
CONECT   37   36   38   43   94                                             
CONECT   38   37   39   95   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42   43                                                  
CONECT   42   41  101                                                       
CONECT   43   41   44   37                                                  
CONECT   44   43                                                            
CONECT   45   27   46   47  102                                             
CONECT   46   45  103  104  105                                             
CONECT   47   45  106                                                       
CONECT   48   23   49   50  107                                             
CONECT   49   48  108                                                       
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  109                                                       
CONECT   53   13   54   55  110                                             
CONECT   54   53  111                                                       
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  112                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   57                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  224    0
END

RDKit          3D

112112  0  0  0  0  0  0  0  0999 V2000
   11.1937   -1.1601   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-{[(2S)-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1,3-dihydroxypropylidene]amino}-2-hydroxy-3-{[(1R,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}propanoate	Generator

Chemical Formula

C₃₃H₅₅N₇O₁₇

Average Mass

821.8350 Da

Monoisotopic Mass

821.36544 Da

IUPAC Name

(2S,3R)-3-[(2S)-2-[(2S,3S)-3-carboxy-2-decanamido-3-hydroxypropanamido]-3-hydroxypropanamido]-2-hydroxy-3-{[(1R,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)NC(C(O)C(O)=O)C(=O)N[C@@H](CO)C(=O)NC(C(O)C(O)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C33H55N7O17/c1-3-4-5-6-7-8-9-12-20(44)37-22(24(45)32(53)54)29(50)36-19(15-42)27(48)39-23(25(46)33(55)56)30(51)38-21(16(2)43)28(49)35-18(14-41)26(47)34-17-11-10-13-40(57)31(17)52/h16-19,21-25,41-43,45-46,57H,3-15H2,1-2H3,(H,34,47)(H,35,49)(H,36,50)(H,37,44)(H,38,51)(H,39,48)(H,53,54)(H,55,56)/t16-,17-,18-,19-,21+,22?,23?,24?,25?/m0/s1

InChI Key

UQVQVNBATHXZKG-ZRMVRKGCSA-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
Herbaspirillum	NPAtlas	23320867

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Piperidinone
Hydroxy fatty acid
Heterocyclic fatty acid
Delta-lactam
Fatty acyl
Fatty acid
Piperidine
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Secondary alcohol
Lactam
Hydroxamic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.37	ALOGPS
logP	-5.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	390.89 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	188.34 m³·mol⁻¹	ChemAxon
Polarizability	82.36 Å³	ChemAxon
Number of Rings	1	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

NPA020363

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588804

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rosconi F, Davyt D, Martinez V, Martinez M, Abin-Carriquiry JA, Zane H, Butler A, de Souza EM, Fabiano E: Identification and structural characterization of serobactins, a suite of lipopeptide siderophores produced by the grass endophyte Herbaspirillum seropedicae. Environ Microbiol. 2013 Mar;15(3):916-27. doi: 10.1111/1462-2920.12075. Epub 2013 Jan 16. [PubMed:23320867 ]

Showing NP-Card for Serobactin A (NP0011418)

MOL for NP0011418 (Serobactin A)

3D MOL for NP0011418 (Serobactin A)

3D SDF for NP0011418 (Serobactin A)

3D-SDF for NP0011418 (Serobactin A)

PDB for NP0011418 (Serobactin A)

3D PDB for NP0011418 (Serobactin A)

SMILES for NP0011418 (Serobactin A)

INCHI for NP0011418 (Serobactin A)

Structure for NP0011418 (Serobactin A)

3D Structure for NP0011418 (Serobactin A)