NP-MRD: Showing NP-Card for Microginin 527 (NP0017599)

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Record Information

Version

2.0

Created at

2021-01-06 02:16:30 UTC

Updated at

2021-07-15 17:25:55 UTC

NP-MRD ID

NP0017599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 527

Provided By

NPAtlas

Description

Microginin 527 is found in Microcystis. Microginin 527 was first documented in 2018 (PMID: 29405714). Based on a literature review very few articles have been published on Microginin 527.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107263D          

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M  END

     RDKit          3D

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  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 25 34  1  0
 34 35  2  0
 34 36  1  0
 33 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  1
 11 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  6
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 25 69  1  6
 26 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 36 77  1  0
M  END


  Mrv1652307042107263D          

 77 77  0  0  0  0            999 V2000
    5.9471    4.5626   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    3.5368   -1.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6803    2.2255   -1.6941 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1181    1.1636   -0.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3953   -0.1495   -0.9881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9345    0.0479   -0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0971   -1.1759   -1.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3689   -2.3233   -0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7302   -2.8673   -0.2395 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.4170   -3.4426   -0.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7246   -4.0339   -1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -3.1219   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -3.4798   -1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -2.5043    0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.9902    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -2.3781    0.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0913   -3.2640    1.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0286   -3.1574    2.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2729   -4.3341    3.3796 S   0  0  1  0  0  4  0  0  0  0  0  0
   -4.8837   -3.8620    2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -5.7395    2.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -0.9920    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.0400    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -0.6759    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    0.7299    0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4798    1.0093   -0.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8849    2.4321   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    3.3901   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    4.7117   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226    5.1665   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    6.5128   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584    4.2248   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    2.8787   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838    1.0561    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    0.1206    2.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    2.2966    2.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    4.2996   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    4.6732   -3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    5.5447   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085    3.3591   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134    3.8467   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    2.4780   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    1.9686   -2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    1.0115   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995    1.5019    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685   -0.5376   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.8729   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    0.5149    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    0.7837   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.9242   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -1.4448   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -2.0212    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -3.5418    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -3.2590   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -4.3037    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -3.3319   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.0703    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.7160    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -2.7116    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.7838   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -3.1344    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -4.3559    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.1943    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -3.5643    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -2.8035    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -4.4847    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -4.0889    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -1.3818    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    1.3919    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    0.8418   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    0.4122   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    2.9983   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    5.4151   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409    7.2055   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    4.5687    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414    2.1896    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    2.9876    2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 27  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  1  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  1  0  0  0
 11 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  6  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  6  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017599

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H41N3O7S/c1-4-5-6-7-8-9-19(26)22(30)24(32)28(2)21(14-15-36(3)35)23(31)27-20(25(33)34)16-17-10-12-18(29)13-11-17/h10-13,19-22,29-30H,4-9,14-16,26H2,1-3H3,(H,27,31)(H,33,34)/t19-,20-,21-,22-,36+/m0/s1

> <INCHI_KEY>
VUIHOFONJHXOQE-ZPPOLDLBSA-N

> <FORMULA>
C25H41N3O7S

> <MOLECULAR_WEIGHT>
527.68

> <EXACT_MASS>
527.266521846

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.257789770359224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-4-[(R)-methanesulfinyl]butanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.9483369689697159

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.552746372110922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1328095912528306

> <JCHEM_PKA_STRONGEST_BASIC>
8.528970149033176

> <JCHEM_POLAR_SURFACE_AREA>
170.25999999999996

> <JCHEM_REFRACTIVITY>
138.9256

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-4-[(R)-methanesulfinyl]butanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 77  0  0  0  0  0  0  0  0999 V2000
    5.9471    4.5626   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    3.5368   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    2.2255   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.1636   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -0.1495   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.0479   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -1.1759   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.3233   -0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7302   -2.8673   -0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -3.4426   -0.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7246   -4.0339   -1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -3.1219   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -3.4798   -1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -2.5043    0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.9902    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -2.3781    0.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0913   -3.2640    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -3.1574    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -4.3341    3.3796 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8837   -3.8620    2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -5.7395    2.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -0.9920    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.0400    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -0.6759    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    0.7299    0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4798    1.0093   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    2.4321   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    3.3901   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    4.7117   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226    5.1665   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    6.5128   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584    4.2248   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    2.8787   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838    1.0561    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    0.1206    2.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    2.2966    2.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    4.2996   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    4.6732   -3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    5.5447   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085    3.3591   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134    3.8467   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    2.4780   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    1.9686   -2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    1.0115   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995    1.5019    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685   -0.5376   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.8729   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    0.5149    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    0.7837   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.9242   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -1.4448   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -2.0212    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -3.5418    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -3.2590   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -4.3037    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -3.3319   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.0703    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.7160    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -2.7116    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.7838   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -3.1344    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -4.3559    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.1943    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -3.5643    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -2.8035    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -4.4847    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -4.0889    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -1.3818    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    1.3919    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    0.8418   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    0.4122   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    2.9983   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    5.4151   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409    7.2055   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    4.5687    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414    2.1896    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    2.9876    2.4124 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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 25 34  1  0
 34 35  2  0
 34 36  1  0
 33 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  1
 11 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  6
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 25 69  1  6
 26 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 36 77  1  0
M  END

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       5.947   4.563  -2.417  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.439   3.537  -1.423  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.680   2.225  -1.694  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.118   1.164  -0.741  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.395  -0.150  -0.988  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.934   0.048  -0.818  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.097  -1.176  -1.033  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.369  -2.323  -0.138  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.730  -2.867  -0.240  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.417  -3.443  -0.360  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.725  -4.034  -1.639  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.008  -3.122  -0.308  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.337  -3.480  -1.376  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.204  -2.504   0.659  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.816  -1.990   1.865  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.220  -2.378   0.425  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.091  -3.264   1.250  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.029  -3.157   2.719  0.00  0.00           C+0
HETATM   19  S   UNK     0      -3.273  -4.334   3.380  0.00  0.00           S+0
HETATM   20  C   UNK     0      -4.884  -3.862   2.754  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.961  -5.739   2.886  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.726  -0.992   0.424  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.923  -0.040   0.541  0.00  0.00           O+0
HETATM   24  N   UNK     0      -3.095  -0.676   0.297  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.499   0.730   0.305  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.480   1.009  -0.784  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.885   2.432  -0.775  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.134   3.390  -1.460  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.484   4.712  -1.498  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.623   5.167  -0.845  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.982   6.513  -0.882  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.358   4.225  -0.173  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.016   2.879  -0.125  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.084   1.056   1.639  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.218   0.121   2.491  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.491   2.297   2.026  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.944   4.300  -2.757  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.668   4.673  -3.281  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.920   5.545  -1.870  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.508   3.359  -1.497  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.113   3.847  -0.406  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.611   2.478  -1.614  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.887   1.969  -2.746  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.234   1.012  -0.779  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.899   1.502   0.293  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.668  -0.538  -1.975  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.826  -0.873  -0.237  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.676   0.515   0.165  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.593   0.784  -1.598  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.004  -0.924  -0.968  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.236  -1.445  -2.124  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.280  -2.021   0.961  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.894  -3.542   0.537  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.866  -3.259  -1.193  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.615  -4.304   0.342  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.479  -3.332  -2.289  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.395  -1.070   1.592  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.070  -1.716   2.654  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.499  -2.712   2.308  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.405  -2.784  -0.642  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.158  -3.134   0.941  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.892  -4.356   0.994  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.221  -2.194   3.176  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.079  -3.564   3.154  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.925  -2.804   2.416  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.102  -4.485   1.847  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.659  -4.089   3.513  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.853  -1.382   0.194  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.623   1.392   0.195  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.002   0.842  -1.796  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.416   0.412  -0.680  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.244   2.998  -1.965  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.863   5.415  -2.047  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.441   7.205  -1.377  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.262   4.569   0.351  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.641   2.190   0.412  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.866   2.988   2.412  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   10   52                                             
CONECT    9    8   53   54                                                  
CONECT   10    8   11   12   55                                             
CONECT   11   10   56                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   57   58   59                                             
CONECT   16   14   17   22   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   17   19   63   64                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   65   66   67                                             
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   68                                                  
CONECT   25   24   26   34   69                                             
CONECT   26   25   27   70   71                                             
CONECT   27   26   28   33                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   74                                                       
CONECT   32   30   33   75                                                  
CONECT   33   32   27   76                                                  
CONECT   34   25   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   77                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  154    0
END

RDKit          3D

77 77  0  0  0  0  0  0  0  0999 V2000
    5.9471    4.5626   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    3.5368   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    2.2255   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.1636   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -0.1495   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.0479   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -1.1759   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.3233   -0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7302   -2.8673   -0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -3.4426   -0.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7246   -4.0339   -1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -3.1219   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -3.4798   -1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -2.5043    0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.9902    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -2.3781    0.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0913   -3.2640    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -3.1574    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -4.3341    3.3796 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8837   -3.8620    2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -5.7395    2.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -0.9920    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.0400    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -0.6759    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    0.7299    0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4798    1.0093   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    2.4321   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    3.3901   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    4.7117   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226    5.1665   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    6.5128   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584    4.2248   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    2.8787   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838    1.0561    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    0.1206    2.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    2.2966    2.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    4.2996   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    4.6732   -3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    5.5447   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085    3.3591   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8943   -3.5418    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -3.2590   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -4.3037    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -3.3319   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.0703    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.7160    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -2.7116    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -2.7838   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -3.1344    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -4.3559    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.1943    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -3.5643    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -2.8035    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -4.4847    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -4.0889    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -1.3818    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4409    7.2055   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8659    2.9876    2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-1-hydroxy-4-methanesulfinylbutylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator
(2S)-2-{[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-1-hydroxy-4-methanesulphinylbutylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator
(2S)-2-{[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-1-hydroxy-4-methanesulphinylbutylidene]amino}-3-(4-hydroxyphenyl)propanoic acid	Generator

Chemical Formula

C₂₅H₄₁N₃O₇S

Average Mass

527.6800 Da

Monoisotopic Mass

527.26652 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-4-[(R)-methanesulfinyl]butanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S,3S)-3-amino-2-hydroxy-N-methyldecanamido]-4-[(R)-methanesulfinyl]butanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CCS(C)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C25H41N3O7S/c1-4-5-6-7-8-9-19(26)22(30)24(32)28(2)21(14-15-36(3)35)23(31)27-20(25(33)34)16-17-10-12-18(29)13-11-17/h10-13,19-22,29-30H,4-9,14-16,26H2,1-3H3,(H,27,31)(H,33,34)/t19-,20-,21-,22-,36?/m0/s1

InChI Key

VUIHOFONJHXOQE-ZPPOLDLBSA-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
Microcystis	NPAtlas	29405714

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	-0.14	ALOGPS
logP	-1.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.26 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	138.93 m³·mol⁻¹	ChemAxon
Polarizability	57.26 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

NPA022554

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34503066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25108825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stewart AK, Ravindra R, Van Wagoner RM, Wright JLC: Metabolomics-Guided Discovery of Microginin Peptides from Cultures of the Cyanobacterium Microcystis aeruginosa. J Nat Prod. 2018 Feb 23;81(2):349-355. doi: 10.1021/acs.jnatprod.7b00829. Epub 2018 Feb 6. [PubMed:29405714 ]

Showing NP-Card for Microginin 527 (NP0017599)

MOL for NP0017599 (Microginin 527)

3D MOL for NP0017599 (Microginin 527)

3D SDF for NP0017599 (Microginin 527)

3D-SDF for NP0017599 (Microginin 527)

PDB for NP0017599 (Microginin 527)

3D PDB for NP0017599 (Microginin 527)

SMILES for NP0017599 (Microginin 527)

INCHI for NP0017599 (Microginin 527)

Structure for NP0017599 (Microginin 527)

3D Structure for NP0017599 (Microginin 527)