Showing metabocard for Stevastelin A (MMDBc0012601)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:06:25 UTC
Update Date2022-08-31 06:34:44 UTC
Metabolite IDMMDBc0012601
Metabolite Identification
Common NameStevastelin A
DescriptionStevastelin A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Stevastelin A is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb442b66d8>


  Mrv1652305152106062D          

 58 58  0  0  1  0            999 V2000
   -8.5966    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.7312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7951   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    0.0332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6915    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.6784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5725    1.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3741    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247    1.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    0.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155    0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    0.9240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    2.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    3.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    1.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    1.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  6  0  0  0
 25  7  1  0  0  0  0
 26 20  1  6  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  1  0  0  0
 29 24  1  6  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 23  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 35 26  1  0  0  0  0
 35 33  2  0  0  0  0
 36 28  1  0  0  0  0
 36 31  2  0  0  0  0
 37 29  1  0  0  0  0
 37 32  2  0  0  0  0
 38 25  2  0  0  0  0
 39 30  1  0  0  0  0
 31 40  1  4  0  0  0
 32 41  1  4  0  0  0
 33 42  1  4  0  0  0
 43 34  2  0  0  0  0
 47 20  1  0  0  0  0
 47 25  1  0  0  0  0
 48 27  1  0  0  0  0
 48 34  1  0  0  0  0
 49 24  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 46  2  0  0  0  0
 50 49  1  0  0  0  0
 51 22  1  0  0  0  0
 52 23  1  0  0  0  0
 24 53  1  1  0  0  0
 26 54  1  6  0  0  0
 55 27  1  0  0  0  0
 28 56  1  6  0  0  0
 29 57  1  6  0  0  0
 58 30  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb442b66d8>

Download
3D SDF for #<Metabolite:0x00007fdb442b66d8>

  Mrv1652305152106062D          

 58 58  0  0  1  0            999 V2000
   -8.5966    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7396    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0230    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7951   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6915    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5725    1.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9339    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6838    0.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    0.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155    0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7519    0.9240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    2.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    3.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8083    1.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  6  0  0  0
 25  7  1  0  0  0  0
 26 20  1  6  0  0  0
 27 19  1  0  0  0  0
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 28 21  1  1  0  0  0
 29 24  1  6  0  0  0
 30 22  1  0  0  0  0
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 31 23  1  0  0  0  0
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 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 35 26  1  0  0  0  0
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 36 28  1  0  0  0  0
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 37 29  1  0  0  0  0
 37 32  2  0  0  0  0
 38 25  2  0  0  0  0
 39 30  1  0  0  0  0
 31 40  1  4  0  0  0
 32 41  1  4  0  0  0
 33 42  1  4  0  0  0
 43 34  2  0  0  0  0
 47 20  1  0  0  0  0
 47 25  1  0  0  0  0
 48 27  1  0  0  0  0
 48 34  1  0  0  0  0
 49 24  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 46  2  0  0  0  0
 50 49  1  0  0  0  0
 51 22  1  0  0  0  0
 52 23  1  0  0  0  0
 24 53  1  1  0  0  0
 26 54  1  6  0  0  0
 55 27  1  0  0  0  0
 28 56  1  6  0  0  0
 29 57  1  6  0  0  0
 58 30  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012601

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(OS(O)(=O)=O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)C([H])(C)C([H])(O)C([H])(C)C([H])(CCCCCCCCCCCCC)OC(=O)[C@]([H])(COC(C)=O)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(39)23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-27)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22?,23?,24-,26+,27?,28+,29+,30?/m1/s1

> <INCHI_KEY>
VUMYBJFFBNXPOV-CSFMTDHRSA-N

> <FORMULA>
C34H61N3O12S

> <MOLECULAR_WEIGHT>
735.93

> <EXACT_MASS>
735.39759559

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.28839701789386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-[(3S,6S,9S)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-12,14-dimethyl-2-oxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxy]sulfonic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.68094158112966

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.942579349576964

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.26713687400519

> <JCHEM_PKA_STRONGEST_BASIC>
7.4981126741174915

> <JCHEM_POLAR_SURFACE_AREA>
234.19999999999993

> <JCHEM_REFRACTIVITY>
184.0281000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(3S,6S,9S)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb442b66d8>
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PDB for #<Metabolite:0x00007fdb442b66d8>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -16.047   0.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   7.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.263   7.468   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.381   1.989   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.646   2.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.302  -0.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.510  -1.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.713   1.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.380   0.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.046   1.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.712   0.590   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.379   1.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.045   0.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.711   1.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.378   0.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.044   1.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.710   0.590   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.377   1.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.043   0.590   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.441  -1.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.045   6.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.115   2.355   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.234   3.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.094   1.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.084  -1.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.233   0.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.291   1.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.253   5.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.669   1.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.698   3.781   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.610   4.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.678   4.417   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.481  -0.098   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.016  -0.881   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       5.659  -0.521   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       5.035   4.057   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       7.886   2.891   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       6.876   0.422   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.112   5.090   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.435   6.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.896   5.360   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.687  -0.888   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.224  -2.407   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.154   0.299   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.320   3.150   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.162   1.142   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.867  -2.047   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.590  -0.298   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.312   2.308   0.000  0.00  0.00           O+0
HETATM   50  S   UNK     0      10.737   1.725   0.000  0.00  0.00           S+0
HETATM   51  H   UNK     0      -0.890   3.522   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.822   5.151   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.519   0.782   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.026   1.588   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.695   0.728   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.471   5.943   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.318   2.688   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.509   2.471   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   27                                                       
CONECT   20   26   47                                                       
CONECT   21    2    3   28                                                  
CONECT   22    4   27   30   51                                             
CONECT   23    5   30   31   52                                             
CONECT   24    6   29   49   53                                             
CONECT   25    7   38   47                                                  
CONECT   26   20   34   35   54                                             
CONECT   27   19   22   48   55                                             
CONECT   28   21   32   36   56                                             
CONECT   29   24   33   37   57                                             
CONECT   30   22   23   39   58                                             
CONECT   31   23   36   40                                                  
CONECT   32   28   37   41                                                  
CONECT   33   29   35   42                                                  
CONECT   34   26   43   48                                                  
CONECT   35   26   33                                                       
CONECT   36   28   31                                                       
CONECT   37   29   32                                                       
CONECT   38   25                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44   50                                                            
CONECT   45   50                                                            
CONECT   46   50                                                            
CONECT   47   20   25                                                       
CONECT   48   27   34                                                       
CONECT   49   24   50                                                       
CONECT   50   44   45   46   49                                             
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

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3D PDB for #<Metabolite:0x00007fdb442b66d8>
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SMILES for #<Metabolite:0x00007fdb442b66d8>
[H][C@](C)(OS(O)(=O)=O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)C([H])(C)C([H])(O)C([H])(C)C([H])(CCCCCCCCCCCCC)OC(=O)[C@]([H])(COC(C)=O)N=C1O)C(C)C
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INCHI for #<Metabolite:0x00007fdb442b66d8>
InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(39)23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-27)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22?,23?,24-,26+,27?,28+,29+,30?/m1/s1
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SynonymsNot Available
Molecular FormulaC34H61N3O12S
Average Mass735.93
Monoisotopic Mass735.39759559
IUPAC Name[(1R)-1-[(3S,6S,9S)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-12,14-dimethyl-2-oxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxy]sulfonic acid
Traditional Name(1R)-1-[(3S,6S,9S)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(OS(O)(=O)=O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)C([H])(C)C([H])(O)C([H])(C)C([H])(CCCCCCCCCCCCC)OC(=O)[C@]([H])(COC(C)=O)N=C1O)C(C)C
InChI Identifier
InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(39)23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-27)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22?,23?,24-,26+,27?,28+,29+,30?/m1/s1
InChI KeyVUMYBJFFBNXPOV-CSFMTDHRSA-N