NP-MRD: Showing NP-Card for 2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester (NP0007603)

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Record Information

Version

2.0

Created at

2020-12-09 04:26:19 UTC

Updated at

2021-07-15 16:58:02 UTC

NP-MRD ID

NP0007603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester

Provided By

NPAtlas

Description

2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester is found in Serratia sp. Based on a literature review very few articles have been published on 2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

 96 96  0  0  0  0            999 V2000
    9.7650   -2.2521   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579   -1.5796   -0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8433   -0.2114   -0.7577 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5207    0.4999    0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9132    1.8598    0.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5861    2.5744    1.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0028    3.8973    1.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7217    4.1519    0.6425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4716    3.5357    1.1194 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2351    2.0977    0.9203 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0897    1.7396   -0.5563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9080    2.4587   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5997    2.1388   -0.5466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2727    0.6734   -0.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0463    0.4024   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.3473    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.9035   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.1480    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9408   -1.4867   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.5353   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -1.7506   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078   -2.0776   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6924   -3.3896   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -3.5681    0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2404   -4.9978    1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3706   -5.4519    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.6883    1.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2412   -2.9379    2.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309   -1.2688    0.9745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4971   -0.3101    1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781   -1.1988   -0.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2797    0.1972   -0.8736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529    0.9829   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069    0.4850   -2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    2.4041   -1.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9214    3.0774   -2.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1231    2.4373   -4.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -2.2765    1.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156   -3.5757    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -1.9980    2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -1.5170   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -2.9874   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264   -2.8266   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4336   -1.4726    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030   -2.2214    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029   -0.3800   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238    0.3780   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -0.0678    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    0.7185    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    2.4468   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039    1.7197   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.9017    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.7239    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    4.5456    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    4.4003    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344    5.2775    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    3.9127   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    4.1445    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    3.7068    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.8316    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.4728    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.9510   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.6579   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    2.1808   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    3.5748   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.4459    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    2.6823   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.0582   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.4324   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -1.6595   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -0.2331    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -2.0989   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -3.2807    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406   -5.0601    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -5.6203    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -5.3848   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9845   -2.8672    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -2.7356    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858   -1.1246    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -0.5852    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3876   -1.6358   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    0.6219   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941    2.4744   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    3.0049   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    3.2012   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    4.1353   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320    3.1641   -4.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481    1.6889   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655    1.9319   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -2.4181    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -3.5797   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -4.4640    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -3.6793    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.4520    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.4787    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.9098    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 38  1  0  0  0  0
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  1 41  1  0  0  0  0
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M  END

     RDKit          3D

 96 96  0  0  0  0  0  0  0  0999 V2000
    9.7650   -2.2521   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579   -1.5796   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8433   -0.2114   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207    0.4999    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    1.8598    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    2.5744    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028    3.8973    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    4.1519    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    3.5357    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    2.0977    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.7396   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.4587   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.1388   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.6734   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    0.4024   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.3473    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.9035   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.1480    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9408   -1.4867   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.5353   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3078   -2.0776   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6924   -3.3896   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8345   -1.5170   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7264   -2.8266   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9029   -0.3800   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238    0.3780   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -0.0678    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    0.7185    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119523D          

 96 96  0  0  0  0            999 V2000
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 29 79  1  1  0  0  0
 30 80  1  0  0  0  0
 31 81  1  6  0  0  0
 32 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  1  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007603

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H56N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-24(35)31-25(21(3)4)29(38)40-30-26(32-23(34)18-6-2)28(37)27(36)22(20-33)39-30/h21-22,25-28,30,33,36-37H,5-20H2,1-4H3,(H,31,35)(H,32,34)/t22-,25-,26-,27-,28-,30-/m1/s1

> <INCHI_KEY>
KHSLDHWSUXNVCW-CBNICUGSSA-N

> <FORMULA>
C30H56N2O8

> <MOLECULAR_WEIGHT>
572.784

> <EXACT_MASS>
572.403666771

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.93821531910734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-3-methyl-2-pentadecanamidobutanoate

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.7519915616666655

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.52433865375783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.054458613948043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9019766509037018

> <JCHEM_POLAR_SURFACE_AREA>
154.42000000000002

> <JCHEM_REFRACTIVITY>
151.53600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-3-methyl-2-pentadecanamidobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 96  0  0  0  0  0  0  0  0999 V2000
    9.7650   -2.2521   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579   -1.5796   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8433   -0.2114   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207    0.4999    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    1.8598    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    2.5744    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028    3.8973    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    4.1519    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    3.5357    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    2.0977    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.7396   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.4587   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.1388   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.6734   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    0.4024   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.3473    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.9035   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.1480    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9408   -1.4867   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.5353   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -1.7506   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078   -2.0776   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6924   -3.3896   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -3.5681    0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2404   -4.9978    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3706   -5.4519    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.6883    1.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2412   -2.9379    2.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309   -1.2688    0.9745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4971   -0.3101    1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781   -1.1988   -0.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2797    0.1972   -0.8736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529    0.9829   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069    0.4850   -2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    2.4041   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214    3.0774   -2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1231    2.4373   -4.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -2.2765    1.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156   -3.5757    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -1.9980    2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -1.5170   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -2.9874   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264   -2.8266   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4336   -1.4726    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030   -2.2214    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029   -0.3800   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238    0.3780   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -0.0678    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    0.7185    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    2.4468   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039    1.7197   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.9017    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.7239    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    4.5456    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    4.4003    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344    5.2775    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    3.9127   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    4.1445    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    3.7068    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.8316    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.4728    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.9510   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.6579   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    2.1808   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    3.5748   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.4459    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    2.6823   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.0582   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.4324   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -1.6595   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -0.2331    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -2.0989   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -3.2807    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406   -5.0601    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -5.6203    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -5.3848   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9845   -2.8672    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -2.7356    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858   -1.1246    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -0.5852    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3876   -1.6358   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    0.6219   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941    2.4744   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    3.0049   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    3.2012   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    4.1353   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320    3.1641   -4.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481    1.6889   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655    1.9319   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -2.4181    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -3.5797   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -4.4640    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -3.6793    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.4520    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.4787    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.9098    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 18 38  1  0
 38 39  1  0
 38 40  1  0
 31 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 17 70  1  0
 18 71  1  1
 22 72  1  6
 24 73  1  1
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  6
 28 78  1  0
 29 79  1  1
 30 80  1  0
 31 81  1  6
 32 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  1
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.765  -2.252  -1.820  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.458  -1.580  -0.502  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.843  -0.211  -0.758  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.521   0.500   0.518  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.913   1.860   0.196  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.586   2.574   1.457  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.003   3.897   1.321  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.722   4.152   0.643  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.472   3.536   1.119  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.235   2.098   0.920  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.090   1.740  -0.556  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.908   2.459  -1.168  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.600   2.139  -0.547  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.273   0.673  -0.671  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.046   0.402  -0.044  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.640   1.347   0.524  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.618  -0.904  -0.089  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.888  -1.148   0.523  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.941  -1.487  -0.502  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.699  -1.535  -1.719  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.224  -1.751  -0.047  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.308  -2.078  -0.888  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.692  -3.390  -0.569  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.904  -3.568   0.776  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.240  -4.998   1.065  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.371  -5.452   0.430  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.055  -2.688   1.285  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.241  -2.938   2.622  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.631  -1.269   0.975  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.497  -0.310   1.438  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.478  -1.199  -0.553  0.00  0.00           C+0
HETATM   32  N   UNK     0      -6.280   0.197  -0.874  0.00  0.00           N+0
HETATM   33  C   UNK     0      -7.153   0.983  -1.627  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.207   0.485  -2.086  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.845   2.404  -1.890  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.921   3.077  -2.707  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.123   2.437  -4.044  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.841  -2.276   1.517  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.416  -3.576   0.866  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.826  -1.998   2.612  0.00  0.00           C+0
HETATM   41  H   UNK     0       9.835  -1.517  -2.635  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.959  -2.987  -2.013  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.726  -2.827  -1.731  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.434  -1.473   0.046  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.803  -2.221   0.100  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.903  -0.380  -1.317  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.524   0.378  -1.388  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.806  -0.068   1.136  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.469   0.719   1.089  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.709   2.447  -0.344  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.104   1.720  -0.505  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.008   1.902   2.133  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.594   2.724   2.027  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.798   4.546   0.796  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.965   4.400   2.364  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.534   5.277   0.589  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.895   3.913  -0.465  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.565   4.144   0.763  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.457   3.707   2.257  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.255   1.832   1.389  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.012   1.473   1.320  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.985   1.951  -1.147  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.912   0.658  -0.621  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.871   2.181  -2.239  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.089   3.575  -1.145  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.552   2.446   0.531  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.786   2.682  -1.090  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.070   0.058  -0.208  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.222   0.432  -1.771  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.104  -1.660  -0.566  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.235  -0.233   1.072  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.039  -2.099  -1.963  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.006  -3.281   1.335  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.441  -5.060   2.174  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.348  -5.620   0.885  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.221  -5.385  -0.551  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.984  -2.867   0.681  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.399  -2.736   3.100  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.586  -1.125   1.375  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.801  -0.585   2.348  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.388  -1.636  -0.969  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.394   0.622  -0.491  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.894   2.474  -2.462  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.755   3.005  -0.936  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.868   3.201  -2.129  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.571   4.135  -2.886  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.332   3.164  -4.855  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.948   1.689  -4.064  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.165   1.932  -4.322  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.846  -2.418   1.963  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.831  -3.580  -0.171  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.853  -4.464   1.372  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.325  -3.679   0.823  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.162  -2.452   2.376  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.215  -2.479   3.540  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.754  -0.910   2.845  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   54   55                                             
CONECT    8    7    9   56   57                                             
CONECT    9    8   10   58   59                                             
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   15   68   69                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   70                                                  
CONECT   18   17   19   38   71                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   31   72                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27   73                                             
CONECT   25   24   26   74   75                                             
CONECT   26   25   76                                                       
CONECT   27   24   28   29   77                                             
CONECT   28   27   78                                                       
CONECT   29   27   30   31   79                                             
CONECT   30   29   80                                                       
CONECT   31   29   32   22   81                                             
CONECT   32   31   33   82                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   83   84                                             
CONECT   36   35   37   85   86                                             
CONECT   37   36   87   88   89                                             
CONECT   38   18   39   40   90                                             
CONECT   39   38   91   92   93                                             
CONECT   40   38   94   95   96                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  192    0
END

RDKit          3D

96 96  0  0  0  0  0  0  0  0999 V2000
    9.7650   -2.2521   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579   -1.5796   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8433   -0.2114   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207    0.4999    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    1.8598    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    2.5744    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028    3.8973    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    4.1519    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    3.5357    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    2.0977    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.7396   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.4587   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.1388   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.6734   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    0.4024   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.3473    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.9035   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.1480    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9408   -1.4867   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.5353   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -1.7506   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078   -2.0776   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6924   -3.3896   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -3.5681    0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2404   -4.9978    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3706   -5.4519    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.6883    1.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2412   -2.9379    2.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309   -1.2688    0.9745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4971   -0.3101    1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781   -1.1988   -0.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2797    0.1972   -0.8736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529    0.9829   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069    0.4850   -2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    2.4041   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214    3.0774   -2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1231    2.4373   -4.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -2.2765    1.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8264   -1.9980    2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -1.5170   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -2.9874   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264   -2.8266   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5238    0.3780   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -0.0678    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    0.7185    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    2.4468   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039    1.7197   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.9017    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.7239    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    4.5456    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    4.4003    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344    5.2775    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    3.9127   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    4.1445    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    3.7068    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.8316    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.4728    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.9510   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.6579   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    2.1808   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    3.5748   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.4459    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    2.6823   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.0582   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.4324   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -1.6595   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -0.2331    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -2.0989   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4406   -5.0601    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -5.6203    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -5.3848   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9845   -2.8672    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -2.7356    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5708    4.1353   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8457   -2.4181    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2153   -2.4787    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.9098    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 18 38  1  0
 38 39  1  0
 38 40  1  0
 31 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(Pentadecanoylamino)-3-methylbutyrate 2-deoxy-2-(butyrylamino)-a-D-glucopyranosyl ester	Generator
2-(Pentadecanoylamino)-3-methylbutyrate 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester	Generator
2-(Pentadecanoylamino)-3-methylbutyrate 2-deoxy-2-(butyrylamino)-α-D-glucopyranosyl ester	Generator
2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-a-D-glucopyranosyl ester	Generator
2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-α-D-glucopyranosyl ester	Generator
N-(1-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methyl-1-oxobutan-2-yl)pentadecanimidate	Generator

Chemical Formula

C₃₀H₅₆N₂O₈

Average Mass

572.7840 Da

Monoisotopic Mass

572.40367 Da

IUPAC Name

(2R,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-3-methyl-2-pentadecanamidobutanoate

Traditional Name

(2R,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-3-methyl-2-pentadecanamidobutanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)NC(C(C)C)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCC

InChI Identifier

InChI=1S/C30H56N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-24(35)31-25(21(3)4)29(38)40-30-26(32-23(34)18-6-2)28(37)27(36)22(20-33)39-30/h21-22,25-28,30,33,36-37H,5-20H2,1-4H3,(H,31,35)(H,32,34)/t22-,25?,26-,27-,28-,30-/m1/s1

InChI Key

KHSLDHWSUXNVCW-CBNICUGSSA-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
Serratia sp.	NPAtlas	18303848

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	4.72	ALOGPS
logP	4.75	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	151.54 m³·mol⁻¹	ChemAxon
Polarizability	65.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005524

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101864693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester (NP0007603)

MOL for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

3D MOL for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

3D SDF for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

3D-SDF for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

PDB for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

3D PDB for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

SMILES for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

INCHI for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

Structure for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)

3D Structure for NP0007603 (2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester)