NP-MRD: Showing NP-Card for [D-Asp3]MC-RE (NP0021059)

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Record Information

Version

2.0

Created at

2021-01-06 06:21:30 UTC

Updated at

2021-07-15 17:35:20 UTC

NP-MRD ID

NP0021059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[D-Asp3]MC-RE

Provided By

NPAtlas

Description

[D-Asp3]MC-RE is found in Microcystis sp. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-8-(3-carbamimidamidopropyl)-15-(2-carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107563D          

139140  0  0  0  0            999 V2000
   -5.5462    6.2719   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    5.1062   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797    3.9123   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268    3.9009   -2.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440    2.7466   -0.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764    2.6194    0.5369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5818    4.0236    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426    1.9753    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8921    2.4028    2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    1.0029    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -0.3595    1.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7818   -0.8288    0.8050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7977   -2.2524    0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2244   -2.6047   -0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6742   -1.7259   -1.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8315   -1.1722   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6910   -1.3722    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2833   -0.3147   -2.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -0.5472    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -0.6404   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -0.6294    0.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.5573    1.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1495   -1.3599    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.4519    3.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -2.2337    3.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -3.0158    0.9289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2887   -3.4725   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -3.2874   -1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -4.0768   -0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -3.6031   -0.6734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2842   -4.6761   -0.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1472   -5.8474    0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1191   -6.6003   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -7.4512   -1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -6.4518    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -2.4996   -1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.8126   -2.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.2217   -1.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.8709   -0.4397 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4489   -0.9687   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.7036   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.7724   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9111   -0.5007   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.4812   -0.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1079   -1.4585   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1775    1.3040    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0914   -3.1640    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.5514    0.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4421    0.5708    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    1.4005   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    1.4980   -2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.0975   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    3.0174    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1144    4.4019   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.5964   -1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    5.5159    0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    2.8424    1.0848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6663    3.3175    0.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6081    4.1208    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    3.8536    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    5.1362    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    6.3587    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573    6.3511   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928    7.2124   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    1.8342   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6526    4.5866   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5666    3.8854    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350    4.4855    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    1.2745    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -1.0682    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -0.1259    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5454   -0.7868    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6155   -2.9153    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429   -2.4708   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2771   -3.6321   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917   -2.5617    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4312   -1.0778    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6332   -1.8273   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5595    0.6532   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.1409   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8458   -3.1004    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -3.5958    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -3.1497    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -4.9383   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -3.2459    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -4.2045   -0.6118 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


  Mrv1652307042107563D          

139140  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0021059

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-32(14-11-21-50-47(48)49)43(65)56-35(46(69)70)24-37(58)52-33(44(66)53-31)18-20-39(60)61/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,66)(H,54,63)(H,55,62)(H,56,65)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
UPXKDXCMCOZZFB-KAXOOBBASA-N

> <FORMULA>
C47H68N10O14

> <MOLECULAR_WEIGHT>
997.117

> <EXACT_MASS>
996.49164691

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
103.58107986162936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-(2-carboxyethyl)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-3.571782655587926

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4382115919577907

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9032862351126942

> <JCHEM_PKA_STRONGEST_BASIC>
10.823122017961191

> <JCHEM_POLAR_SURFACE_AREA>
380.43999999999994

> <JCHEM_REFRACTIVITY>
255.824

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-(2-carboxyethyl)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   -5.5462    6.2719   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    5.1062   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797    3.9123   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268    3.9009   -2.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440    2.7466   -0.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764    2.6194    0.5369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5818    4.0236    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426    1.9753    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8921    2.4028    2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    1.0029    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -0.3595    1.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7818   -0.8288    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7977   -2.2524    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244   -2.6047   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6742   -1.7259   -1.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8315   -1.1722   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6910   -1.3722    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2833   -0.3147   -2.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -0.5472    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -0.6404   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -0.6294    0.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.5573    1.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1495   -1.3599    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.4519    3.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -2.2337    3.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -3.0158    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -3.4725   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -3.2874   -1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -4.0768   -0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -3.6031   -0.6734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2842   -4.6761   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -5.8474    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -6.6003   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -7.4512   -1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -6.4518    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -2.4996   -1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.8126   -2.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.2217   -1.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.8709   -0.4397 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4489   -0.9687   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.7036   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.7724   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.1112   -2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -0.5007   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.4812   -0.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6896   -0.5651   -2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079   -1.4585   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5735   -1.3814   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1777   -0.0693    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5955    0.1499    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1775    1.3040    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816    2.3292    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900    2.1629   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3915    0.9608   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5974   -2.7322   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   -3.1640    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.5514    0.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4421    0.5708    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    1.4005   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    1.4980   -2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.0975   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    3.0174    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1144    4.4019   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.5964   -1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    5.5159    0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    2.8424    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    3.3175    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    4.1208    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    3.8536    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    5.1362    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    6.3587    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9323    1.8342   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0080    2.0822    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    4.5866   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5666    3.8854    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350    4.4855    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    1.2745    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6155   -2.9153    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429   -2.4708   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2771   -3.6321   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917   -2.5617    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4312   -1.0778    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4346    0.1409   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -1.4778    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -3.1004    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -3.5958    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -3.1497    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -4.9383   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -3.2459    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -4.2045   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -5.0430   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -6.5722   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -5.5993    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -6.3745    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -0.4127   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -1.5669    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -1.2585   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -0.4358    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -0.3888   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -2.1892   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -1.0697   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -0.2322    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    0.5103   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.3638   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -0.7101   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9639   -1.0944    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9263   -1.6751   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1182   -2.1357    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487   -0.6370    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3389    6.0923    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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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      -5.546   6.272  -1.185  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.263   5.106  -0.626  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.780   3.912  -1.244  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.827   3.901  -2.531  0.00  0.00           O+0
HETATM    5  N   UNK     0      -6.244   2.747  -0.615  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.076   2.619   0.537  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.582   4.024   0.886  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.443   1.975   1.709  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.892   2.403   2.842  0.00  0.00           O+0
HETATM   10  N   UNK     0      -5.458   1.003   1.764  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.434  -0.360   1.274  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.782  -0.829   0.805  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.798  -2.252   0.303  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.224  -2.605  -0.145  0.00  0.00           C+0
HETATM   15  N   UNK     0      -8.674  -1.726  -1.202  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.832  -1.172  -1.074  0.00  0.00           C+0
HETATM   17  N   UNK     0     -10.691  -1.372   0.041  0.00  0.00           N+0
HETATM   18  N   UNK     0     -10.283  -0.315  -2.096  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.385  -0.547   0.241  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.826  -0.640  -0.964  0.00  0.00           O+0
HETATM   21  N   UNK     0      -3.003  -0.629   0.423  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.209  -1.557   1.161  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.150  -1.360   2.608  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.737  -0.452   3.208  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.389  -2.234   3.403  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.555  -3.016   0.929  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.289  -3.473  -0.451  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.248  -3.287  -1.279  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.101  -4.077  -0.917  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.246  -3.603  -0.673  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.284  -4.676  -0.844  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.147  -5.847   0.062  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.119  -6.600  -0.063  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.255  -7.451  -1.006  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.202  -6.452   0.786  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.595  -2.500  -1.628  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.461  -2.813  -2.863  0.00  0.00           O+0
HETATM   38  N   UNK     0       1.031  -1.222  -1.289  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.147  -0.871  -0.440  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.449  -0.969  -1.222  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.546  -0.704  -0.579  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.875  -0.772  -1.265  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.976  -1.111  -2.666  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.911  -0.501  -0.545  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.318  -0.481  -0.902  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.690  -0.565  -2.340  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.108  -1.458  -0.046  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.573  -1.381  -0.299  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.178  -0.069   0.043  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.595   0.150   1.369  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.178   1.304   1.800  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.382   2.329   0.914  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.990   2.163  -0.394  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.392   0.961  -0.812  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.597  -2.732  -0.067  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.091  -3.164   1.152  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.003   0.551   0.052  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.442   0.571   1.445  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.256   1.401  -0.911  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.746   1.498  -2.095  0.00  0.00           O+0
HETATM   61  N   UNK     0       0.067   2.098  -0.631  0.00  0.00           N+0
HETATM   62  C   UNK     0      -0.174   3.017   0.457  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.114   4.402  -0.138  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.109   4.596  -1.357  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.309   5.516   0.665  0.00  0.00           O+0
HETATM   66  C   UNK     0      -1.533   2.842   1.085  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.666   3.317   0.196  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.608   4.121   1.003  0.00  0.00           C+0
HETATM   69  O   UNK     0      -3.645   3.854   2.254  0.00  0.00           O+0
HETATM   70  N   UNK     0      -4.458   5.136   0.549  0.00  0.00           N+0
HETATM   71  C   UNK     0      -4.520   6.359   1.373  0.00  0.00           C+0
HETATM   72  H   UNK     0      -6.157   6.351  -2.096  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.193   7.212  -0.778  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.932   1.834  -1.063  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.008   2.082   0.193  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.653   4.587  -0.042  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.567   3.885   1.377  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.935   4.486   1.661  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.541   1.274   2.252  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.165  -1.068   2.114  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.185  -0.126   0.016  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.545  -0.787   1.621  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.615  -2.915   1.193  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.143  -2.471  -0.531  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.277  -3.632  -0.527  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.892  -2.562   0.750  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.431  -1.078   1.008  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.633  -1.827  -0.056  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.338  -0.656  -3.067  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.559   0.653  -1.874  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.435   0.141  -0.087  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.145  -1.478   0.741  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.846  -3.100   3.663  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.974  -3.596   1.685  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.623  -3.150   1.225  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.198  -4.938  -1.498  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.373  -3.246   0.393  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.284  -4.205  -0.612  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.341  -5.043  -1.890  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.965  -6.572  -0.224  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.375  -5.599   1.121  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.114  -6.375   0.332  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.477  -0.413  -1.710  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.168  -1.567   0.421  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.353  -1.258  -2.253  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.454  -0.436   0.462  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.459  -0.389  -3.348  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.214  -2.189  -2.889  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.912  -1.070  -3.097  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.672  -0.232   0.547  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.713   0.510  -0.542  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.537   0.364  -2.921  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.820  -0.710  -2.474  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.356  -1.505  -2.861  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.964  -1.094   1.017  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.926  -1.675  -1.286  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.118  -2.136   0.386  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.449  -0.637   2.085  0.00  0.00           H+0
HETATM  119  H   UNK     0      12.488   1.439   2.833  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.849   3.260   1.255  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.161   2.979  -1.068  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.142   0.962  -1.860  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.255  -2.512   1.516  0.00  0.00           H+0
HETATM  124  H   UNK     0       7.620  -4.155   0.974  0.00  0.00           H+0
HETATM  125  H   UNK     0       8.864  -3.327   1.924  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.043   0.982   0.131  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.991   1.279   2.096  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.687  -0.441   1.890  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.359   0.642   1.489  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.758   1.947  -1.287  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.591   3.010   1.232  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.196   6.378   0.570  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.526   3.487   2.013  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.710   1.824   1.445  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.211   2.406  -0.130  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.290   3.854  -0.698  0.00  0.00           H+0
HETATM  137  H   UNK     0      -3.789   7.104   1.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.513   6.841   1.323  0.00  0.00           H+0
HETATM  139  H   UNK     0      -4.339   6.092   2.433  0.00  0.00           H+0
CONECT    1    2   72   73                                                  
CONECT    2    1    3   70                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   74                                                  
CONECT    6    5    7    8   75                                             
CONECT    7    6   76   77   78                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   79                                                  
CONECT   11   10   12   19   80                                             
CONECT   12   11   13   81   82                                             
CONECT   13   12   14   83   84                                             
CONECT   14   13   15   85   86                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   87   88                                                  
CONECT   18   16   89   90                                                  
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   91                                                  
CONECT   22   21   23   26   92                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   93                                                       
CONECT   26   22   27   94   95                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   96                                                  
CONECT   30   29   31   36   97                                             
CONECT   31   30   32   98   99                                             
CONECT   32   31   33  100  101                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33  102                                                       
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  103                                                  
CONECT   39   38   40   57  104                                             
CONECT   40   39   41  105                                                  
CONECT   41   40   42  106                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  107  108  109                                             
CONECT   44   42   45  110                                                  
CONECT   45   44   46   47  111                                             
CONECT   46   45  112  113  114                                             
CONECT   47   45   48   55  115                                             
CONECT   48   47   49  116  117                                             
CONECT   49   48   50   54                                                  
CONECT   50   49   51  118                                                  
CONECT   51   50   52  119                                                  
CONECT   52   51   53  120                                                  
CONECT   53   52   54  121                                                  
CONECT   54   53   49  122                                                  
CONECT   55   47   56                                                       
CONECT   56   55  123  124  125                                             
CONECT   57   39   58   59  126                                             
CONECT   58   57  127  128  129                                             
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  130                                                  
CONECT   62   61   63   66  131                                             
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63  132                                                       
CONECT   66   62   67  133  134                                             
CONECT   67   66   68  135  136                                             
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71    2                                                  
CONECT   71   70  137  138  139                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   35                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   58                                                            
CONECT  130   61                                                            
CONECT  131   62                                                            
CONECT  132   65                                                            
CONECT  133   66                                                            
CONECT  134   66                                                            
CONECT  135   67                                                            
CONECT  136   67                                                            
CONECT  137   71                                                            
CONECT  138   71                                                            
CONECT  139   71                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END

RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5R,8S,11R,15S,18S,19S,22R)-8-(3-Carbamimidamidopropyl)-15-(2-carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate	Generator

Chemical Formula

C₄₇H₆₈N₁₀O₁₄

Average Mass

997.1170 Da

Monoisotopic Mass

996.49165 Da

IUPAC Name

(5R,8S,11R,15S,18S,19S,22R)-15-(2-carboxyethyl)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-32(14-11-21-50-47(48)49)43(65)56-35(46(69)70)24-37(58)52-33(44(66)53-31)18-20-39(60)61/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,66)(H,54,63)(H,55,62)(H,56,65)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1

InChI Key

UPXKDXCMCOZZFB-KAXOOBBASA-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 sp.	NPAtlas	32272622

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	0.31	ALOGPS
logP	-3.6	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	380.44 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	255.82 m³·mol⁻¹	ChemAxon
Polarizability	103.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028946

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for [D-Asp3]MC-RE (NP0021059)

MOL for NP0021059 ([D-Asp3]MC-RE)

3D MOL for NP0021059 ([D-Asp3]MC-RE)

3D SDF for NP0021059 ([D-Asp3]MC-RE)

3D-SDF for NP0021059 ([D-Asp3]MC-RE)

PDB for NP0021059 ([D-Asp3]MC-RE)

3D PDB for NP0021059 ([D-Asp3]MC-RE)

SMILES for NP0021059 ([D-Asp3]MC-RE)

INCHI for NP0021059 ([D-Asp3]MC-RE)

Structure for NP0021059 ([D-Asp3]MC-RE)

3D Structure for NP0021059 ([D-Asp3]MC-RE)