NP-MRD: Showing NP-Card for Micropeptin SD944 (NP0025365)

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Record Information

Version

2.0

Created at

2021-06-19 17:30:22 UTC

Updated at

2021-06-29 23:50:16 UTC

NP-MRD ID

NP0025365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micropeptin SD944

Provided By

JEOL Database JEOL Logo

Description

Micropeptin SD944 is found in Microcysis aeruginosa. Micropeptin SD944 was first documented in 2001 (Reshef, V., et al.). Based on a literature review very few articles have been published on (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

139141  0  0  0  0            999 V2000
  -11.8725    0.8673    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3900   -0.3170   -0.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1959   -1.0467   -0.0194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9375   -0.2003    0.1902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3783    0.3855   -1.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0801    1.1156   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187    2.3348   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878    0.2964   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    0.8149   -0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4708    1.1754    1.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1751    1.8989    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    2.3474    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    1.9428    2.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -0.3055   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -1.4877   -0.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.1053   -1.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -0.8352   -1.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0388   -0.0911   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.3886   -2.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.0938   -0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -0.1882    1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -1.5978    1.7786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2272   -1.9317    3.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7503   -1.8105    3.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2585   -2.2761    4.6330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7047   -2.1065    4.7101 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4919    0.9420    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    1.8344    2.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    0.9062    2.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    2.0469    2.9158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5265    1.6774    4.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9074    1.1367    3.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9777    0.6899    2.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0940   -0.3997    2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    1.7663    1.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    2.5159    1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    3.4228    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    2.0375    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7641    2.4747    0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4525    2.7595   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    3.7217    1.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2429    4.1394    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828    0.7561   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371   -0.1970   -0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    0.6605   -1.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.8257   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.6364   -2.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9863   -1.1608   -3.2446 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4025   -0.1993   -4.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    0.1001   -5.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    1.0034   -6.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    1.6034   -6.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    2.4926   -7.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489    1.3123   -5.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    0.4103   -4.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -1.7256   -1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -1.6340   -0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -2.8682   -1.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -3.0996   -3.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1771   -4.5227   -3.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6418   -4.7886   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -4.7642   -4.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -2.9275   -2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -3.4696   -1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -2.0362   -3.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -1.5279   -2.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9270   -0.5983   -3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7852    1.2826   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1260    1.6665    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0979    0.5664    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1490    0.0161   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2160   -1.0319   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4989   -1.4616    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9449   -1.9045   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -0.8345    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1366    0.6057    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2001   -0.4062   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0782    1.0988   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -0.7103   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.6843   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    0.2640    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809    1.8270    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    2.2646    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    1.0963   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -1.6175   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    0.5911   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.0821    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.3370    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -1.7472    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -1.2848    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.9588    3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -0.7680    3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -2.4048    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.7003    5.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -3.3319    4.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -2.3903    5.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -1.1170    4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    0.1116    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.8524    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.9504    4.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    2.5693    4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.9208    3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.3028    4.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    0.3644    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -0.8099    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    2.8731   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    1.6622    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    3.5938   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    1.8869   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    3.0059   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    4.5660    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885    3.5276    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7991    3.3009    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7958    4.5194    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100    4.9413    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    2.0887   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    2.6672   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    1.6293   -3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.4581   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547   -1.4352   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -2.0957   -3.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.3638   -5.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    1.2244   -7.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    2.5974   -7.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    1.7851   -5.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119303D          

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M  END
> <DATABASE_ID>
NP0025365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H72N8O13/c1-8-10-11-15-34(56)48-32(24-36(58)59)41(61)52-38-27(6)67-46(66)37(25(3)4)51-42(62)33(23-28-16-18-29(55)19-17-28)53(7)45(65)39(26(5)9-2)54-35(57)21-20-31(44(54)64)50-40(60)30(49-43(38)63)14-12-13-22-47/h16-19,25-27,30-33,35,37-39,55,57H,8-15,20-24,47H2,1-7H3,(H,48,56)(H,49,63)(H,50,60)(H,51,62)(H,52,61)(H,58,59)/t26-,27+,30-,31-,32-,33-,35+,37-,38-,39-/m0/s1

> <INCHI_KEY>
UWSQTXKVROPVDK-FRRHCMSHSA-N

> <FORMULA>
C46H72N8O13

> <MOLECULAR_WEIGHT>
945.125

> <EXACT_MASS>
944.52188441

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.5502381469375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.4729143171651755

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.420764260667712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6643597827474963

> <JCHEM_PKA_STRONGEST_BASIC>
10.259966139309887

> <JCHEM_POLAR_SURFACE_AREA>
316.2

> <JCHEM_REFRACTIVITY>
240.89150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

139141  0  0  0  0  0  0  0  0999 V2000
  -11.8725    0.8673    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3900   -0.3170   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1959   -1.0467   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9375   -0.2003    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3783    0.3855   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6450    0.8149   -0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4708    1.1754    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    1.8989    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0388   -0.0911   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0209   -0.1882    1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -1.5978    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -1.9317    3.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -1.8105    3.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.2761    4.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4919    0.9420    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8422    0.9062    2.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    2.0469    2.9158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5265    1.6774    4.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    1.1367    3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    0.6899    2.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0940   -0.3997    2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4207    2.5159    1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    3.4228    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    2.0375    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7641    2.4747    0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4525    2.7595   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    3.7217    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    4.1394    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828    0.7561   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8362   -0.6364   -2.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9863   -1.1608   -3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -0.1993   -4.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    0.1001   -5.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    1.0034   -6.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    1.6034   -6.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    2.4926   -7.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6636    0.4103   -4.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -1.7256   -1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -1.6340   -0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -2.8682   -1.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -3.0996   -3.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1771   -4.5227   -3.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6418   -4.7886   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -4.7642   -4.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -2.9275   -2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -3.4696   -1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9440    2.8524    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.9504    4.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    2.5693    4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1623    0.3028    4.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    0.3644    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -0.8099    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    2.8731   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    1.6622    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    3.5938   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    1.8869   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7958    4.5194    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0     -11.873   0.867   0.183  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.390  -0.317  -0.639  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.196  -1.047  -0.019  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.938  -0.200   0.190  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.378   0.386  -1.104  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.080   1.116  -0.840  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.019   2.335  -0.724  0.00  0.00           O+0
HETATM    8  N   UNK     0      -5.988   0.296  -0.720  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.645   0.815  -0.459  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.471   1.175   1.017  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.175   1.899   1.242  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.443   2.347   0.374  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.844   1.943   2.546  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.662  -0.306  -0.866  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.999  -1.488  -0.922  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.381   0.105  -1.136  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.300  -0.835  -1.432  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.039  -0.091  -1.271  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.649   0.389  -2.229  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.567   0.094  -0.029  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.021  -0.188   1.285  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.324  -1.598   1.779  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.227  -1.932   3.171  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.750  -1.811   3.269  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.259  -2.276   4.633  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.705  -2.107   4.710  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.492   0.942   2.207  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.250   1.834   2.618  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.842   0.906   2.449  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.624   2.047   2.916  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.527   1.677   4.094  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.907   1.137   3.700  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.978   0.690   2.244  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.094  -0.400   2.070  0.00  0.00           O+0
HETATM   35  N   UNK     0       4.553   1.766   1.368  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.421   2.516   1.681  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.008   3.423   0.958  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.287   2.038   0.105  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.764   2.475   0.341  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.452   2.760  -1.004  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.827   3.722   1.254  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.243   4.139   1.630  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.183   0.756  -0.775  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.937  -0.197  -0.552  0.00  0.00           O+0
HETATM   45  N   UNK     0       4.135   0.661  -1.690  0.00  0.00           N+0
HETATM   46  C   UNK     0       3.375   1.826  -2.130  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.836  -0.636  -2.363  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.986  -1.161  -3.245  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.402  -0.199  -4.335  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.539   0.100  -5.400  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.925   1.003  -6.393  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.178   1.603  -6.324  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.593   2.493  -7.270  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.049   1.312  -5.283  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.664   0.410  -4.290  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.381  -1.726  -1.354  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.568  -1.634  -0.137  0.00  0.00           O+0
HETATM   58  N   UNK     0       2.765  -2.868  -1.785  0.00  0.00           N+0
HETATM   59  C   UNK     0       1.971  -3.100  -3.002  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.177  -4.523  -3.561  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.642  -4.789  -3.921  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.308  -4.764  -4.801  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.517  -2.928  -2.535  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.042  -3.470  -1.544  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.140  -2.036  -3.319  0.00  0.00           O+0
HETATM   66  C   UNK     0      -1.410  -1.528  -2.828  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.927  -0.598  -3.928  0.00  0.00           C+0
HETATM   68  H   UNK     0     -12.785   1.283  -0.256  0.00  0.00           H+0
HETATM   69  H   UNK     0     -11.126   1.667   0.211  0.00  0.00           H+0
HETATM   70  H   UNK     0     -12.098   0.566   1.211  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.149   0.016  -1.655  0.00  0.00           H+0
HETATM   72  H   UNK     0     -12.216  -1.032  -0.738  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.499  -1.462   0.950  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.945  -1.905  -0.656  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.177  -0.835   0.664  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.137   0.606   0.907  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.200  -0.406  -1.841  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.078   1.099  -1.552  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.080  -0.710  -0.833  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.486   1.684  -1.108  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.474   0.264   1.628  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.281   1.827   1.361  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.904   2.265   2.588  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.147   1.096  -1.031  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.345  -1.617  -0.668  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.452   0.591  -0.035  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.104  -0.082   1.199  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.059  -2.337   1.065  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.410  -1.747   1.792  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.242  -1.285   3.922  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.070  -2.959   3.417  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.050  -0.768   3.115  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.219  -2.405   2.475  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.782  -1.700   5.434  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.012  -3.332   4.787  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.028  -2.390   5.634  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.937  -1.117   4.623  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.398   0.112   2.127  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.944   2.852   3.214  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.018   0.950   4.740  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.685   2.569   4.714  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.654   1.921   3.874  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.162   0.303   4.365  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.996   0.364   2.017  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.303  -0.810   1.198  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.801   2.873  -0.400  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.318   1.662   0.827  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.972   3.594  -1.525  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.421   1.887  -1.661  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.510   3.006  -0.867  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.321   4.566   0.771  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.289   3.528   2.187  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.799   3.301   2.061  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.796   4.519   0.767  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.210   4.941   2.375  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.650   2.089  -1.357  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.051   2.667  -2.304  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.855   1.629  -3.071  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.967  -0.458  -3.003  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.855  -1.435  -2.635  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.690  -2.096  -3.731  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.558  -0.364  -5.463  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.240   1.224  -7.206  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.888   2.597  -7.929  0.00  0.00           H+0
HETATM  125  H   UNK     0       8.026   1.785  -5.242  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.354   0.188  -3.479  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.564  -3.496  -1.011  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.211  -2.339  -3.750  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.884  -5.256  -2.798  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.770  -5.815  -4.282  0.00  0.00           H+0
HETATM  131  H   UNK     0       3.985  -4.112  -4.711  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.297  -4.665  -3.053  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.242  -4.693  -4.562  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.484  -5.766  -5.209  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.530  -4.035  -5.588  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.107  -2.373  -2.762  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.929  -1.119  -4.892  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.946  -0.255  -3.729  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.279   0.276  -4.050  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    3    1   71   72                                             
CONECT    3    4    2   73   74                                             
CONECT    4    5    3   75   76                                             
CONECT    5    6    4   77   78                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   79                                                  
CONECT    9   14    8   10   80                                             
CONECT   10    9   11   81   82                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   83                                                       
CONECT   14   16   15    9                                                  
CONECT   15   14                                                            
CONECT   16   17   14   84                                                  
CONECT   17   18   16   66   85                                             
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18   86                                                  
CONECT   21   27   22   20   87                                             
CONECT   22   21   23   88   89                                             
CONECT   23   22   24   90   91                                             
CONECT   24   23   25   92   93                                             
CONECT   25   24   26   94   95                                             
CONECT   26   25   96   97                                                  
CONECT   27   29   21   28                                                  
CONECT   28   27                                                            
CONECT   29   30   27   98                                                  
CONECT   30   29   36   31   99                                             
CONECT   31   32   30  100  101                                             
CONECT   32   33   31  102  103                                             
CONECT   33   35   32   34  104                                             
CONECT   34   33  105                                                       
CONECT   35   38   33   36                                                  
CONECT   36   37   35   30                                                  
CONECT   37   36                                                            
CONECT   38   43   39   35  106                                             
CONECT   39   38   40   41  107                                             
CONECT   40   39  108  109  110                                             
CONECT   41   39   42  111  112                                             
CONECT   42   41  113  114  115                                             
CONECT   43   45   44   38                                                  
CONECT   44   43                                                            
CONECT   45   47   43   46                                                  
CONECT   46   45  116  117  118                                             
CONECT   47   45   56   48  119                                             
CONECT   48   47   49  120  121                                             
CONECT   49   55   50   48                                                  
CONECT   50   51   49  122                                                  
CONECT   51   50   52  123                                                  
CONECT   52   54   51   53                                                  
CONECT   53   52  124                                                       
CONECT   54   52   55  125                                                  
CONECT   55   54   49  126                                                  
CONECT   56   57   58   47                                                  
CONECT   57   56                                                            
CONECT   58   59   56  127                                                  
CONECT   59   63   58   60  128                                             
CONECT   60   59   61   62  129                                             
CONECT   61   60  130  131  132                                             
CONECT   62   60  133  134  135                                             
CONECT   63   59   64   65                                                  
CONECT   64   63                                                            
CONECT   65   66   63                                                       
CONECT   66   17   65   67  136                                             
CONECT   67   66  137  138  139                                             
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    2                                                            
CONECT   73    3                                                            
CONECT   74    3                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    5                                                            
CONECT   78    5                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   10                                                            
CONECT   83   13                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   40                                                            
CONECT  111   41                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   60                                                            
CONECT  130   61                                                            
CONECT  131   61                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   62                                                            
CONECT  135   62                                                            
CONECT  136   66                                                            
CONECT  137   67                                                            
CONECT  138   67                                                            
CONECT  139   67                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  282    0
END

RDKit          3D

139141  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoate	Generator

Chemical Formula

C₄₆H₇₂N₈O₁₃

Average Mass

945.1250 Da

Monoisotopic Mass

944.52188 Da

IUPAC Name

(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

Traditional Name

(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

InChI Identifier

InChI=1S/C46H72N8O13/c1-8-10-11-15-34(56)48-32(24-36(58)59)41(61)52-38-27(6)67-46(66)37(25(3)4)51-42(62)33(23-28-16-18-29(55)19-17-28)53(7)45(65)39(26(5)9-2)54-35(57)21-20-31(44(54)64)50-40(60)30(49-43(38)63)14-12-13-22-47/h16-19,25-27,30-33,35,37-39,55,57H,8-15,20-24,47H2,1-7H3,(H,48,56)(H,49,63)(H,50,60)(H,51,62)(H,52,61)(H,58,59)/t26-,27+,30-,31-,32-,33-,35+,37-,38-,39-/m0/s1

InChI Key

UWSQTXKVROPVDK-FRRHCMSHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microcysis aeruginosa	JEOL database	Reshef, V., et al, Tetrahedron 57, 2885 (2001)

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	-1.2	ALOGPS
logP	-1.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	10.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	316.2 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	240.89 m³·mol⁻¹	ChemAxon
Polarizability	100.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8757090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10581711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Reshef, V., et al. (2001). Reshef, V., et al, Tetrahedron 57, 2885 (2001). Tetrahedron.

Showing NP-Card for Micropeptin SD944 (NP0025365)

MOL for NP0025365 ( Micropeptin SD944)

3D MOL for NP0025365 ( Micropeptin SD944)

3D SDF for NP0025365 ( Micropeptin SD944)

3D-SDF for NP0025365 ( Micropeptin SD944)

PDB for NP0025365 ( Micropeptin SD944)

3D PDB for NP0025365 ( Micropeptin SD944)

SMILES for NP0025365 ( Micropeptin SD944)

INCHI for NP0025365 ( Micropeptin SD944)

Structure for NP0025365 ( Micropeptin SD944)

3D Structure for NP0025365 ( Micropeptin SD944)