Showing metabocard for Serratiomycin (MMDBc0001358)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:35:58 UTC
Update Date2022-08-31 06:18:01 UTC
Metabolite IDMMDBc0001358
Metabolite Identification
Common NameSerratiomycin
DescriptionSerratiomycin 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. Based on a literature review very few articles have been published on Serratiomycin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb709b2f50>


  Mrv1652305142121352D          

 60 61  0  0  1  0            999 V2000
   -4.3490   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    3.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2831   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8947    1.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0742    1.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3349    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.5453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6014    1.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6583    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901    1.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -2.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    1.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -1.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
 24  8  1  0  0  0  0
 25  6  1  0  0  0  0
 26 16  2  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  1  0  0  0
 27 21  1  0  0  0  0
 28 19  1  6  0  0  0
 29 20  1  1  0  0  0
 30 22  1  1  0  0  0
 31 21  1  0  0  0  0
 32 24  1  6  0  0  0
 33 25  1  6  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 33  1  0  0  0  0
 38 32  1  0  0  0  0
 39 28  1  0  0  0  0
 39 31  2  0  0  0  0
 40 29  1  0  0  0  0
 40 37  2  0  0  0  0
 41 30  1  0  0  0  0
 41 34  2  0  0  0  0
 42 32  1  0  0  0  0
 42 35  2  0  0  0  0
 43 33  1  0  0  0  0
 43 36  2  0  0  0  0
 44 22  1  0  0  0  0
 25 45  1  1  0  0  0
 31 46  1  4  0  0  0
 34 47  1  4  0  0  0
 35 48  1  4  0  0  0
 36 49  1  4  0  0  0
 37 50  1  4  0  0  0
 51 38  2  0  0  0  0
 52 27  1  0  0  0  0
 52 38  1  0  0  0  0
 53 24  1  0  0  0  0
 25 54  1  1  0  0  0
 27 55  1  1  0  0  0
 28 56  1  1  0  0  0
 29 57  1  6  0  0  0
 30 58  1  1  0  0  0
 32 59  1  6  0  0  0
 33 60  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb709b2f50>

Download
3D SDF for #<Metabolite:0x00007fdb709b2f50>

  Mrv1652305142121352D          

 60 61  0  0  1  0            999 V2000
   -4.3490   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    3.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1580   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9354   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0622   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5195   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2831   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8947    1.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0742    1.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3349    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6014    1.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6583    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9923   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901    1.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1855    0.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8128   -0.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -2.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    1.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -1.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
 24  8  1  0  0  0  0
 25  6  1  0  0  0  0
 26 16  2  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  1  0  0  0
 27 21  1  0  0  0  0
 28 19  1  6  0  0  0
 29 20  1  1  0  0  0
 30 22  1  1  0  0  0
 31 21  1  0  0  0  0
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 33 25  1  6  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 33  1  0  0  0  0
 38 32  1  0  0  0  0
 39 28  1  0  0  0  0
 39 31  2  0  0  0  0
 40 29  1  0  0  0  0
 40 37  2  0  0  0  0
 41 30  1  0  0  0  0
 41 34  2  0  0  0  0
 42 32  1  0  0  0  0
 42 35  2  0  0  0  0
 43 33  1  0  0  0  0
 43 36  2  0  0  0  0
 44 22  1  0  0  0  0
 25 45  1  1  0  0  0
 31 46  1  4  0  0  0
 34 47  1  4  0  0  0
 35 48  1  4  0  0  0
 36 49  1  4  0  0  0
 37 50  1  4  0  0  0
 51 38  2  0  0  0  0
 52 27  1  0  0  0  0
 52 38  1  0  0  0  0
 53 24  1  0  0  0  0
 25 54  1  1  0  0  0
 27 55  1  1  0  0  0
 28 56  1  1  0  0  0
 29 57  1  6  0  0  0
 30 58  1  1  0  0  0
 32 59  1  6  0  0  0
 33 60  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001358

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(O)[C@@]1([H])N=C(O)[C@@]([H])(CO)N=C(O)[C@@]([H])(CC(C)C)N=C(O)C[C@@]([H])(CCCCCCC)OC(=O)[C@@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C1O)C([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C38H61N5O9/c1-7-9-10-11-15-18-27-21-31(46)39-28(19-23(3)4)34(47)41-30(22-44)36(49)43-33(25(6)45)37(50)40-29(20-26-16-13-12-14-17-26)35(48)42-32(24(5)8-2)38(51)52-27/h12-14,16-17,23-25,27-30,32-33,44-45H,7-11,15,18-22H2,1-6H3,(H,39,46)(H,40,50)(H,41,47)(H,42,48)(H,43,49)/t24?,25-,27+,28+,29-,30+,32-,33+/m0/s1

> <INCHI_KEY>
JJJUZZODDZXKCZ-YRMLTHTPSA-N

> <FORMULA>
C38H61N5O9

> <MOLECULAR_WEIGHT>
731.932

> <EXACT_MASS>
731.446928564

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.93515616268465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12R,15R,19R)-6-benzyl-3-(butan-2-yl)-19-heptyl-5,8,11,14,17-pentahydroxy-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
6.501600508401366

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.441102710715289

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9508711549504967

> <JCHEM_PKA_STRONGEST_BASIC>
2.0364376965497093

> <JCHEM_POLAR_SURFACE_AREA>
229.70999999999995

> <JCHEM_REFRACTIVITY>
195.9918000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12R,15R,19R)-6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb709b2f50>
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PDB for #<Metabolite:0x00007fdb709b2f50>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -8.118  -0.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.001  -4.653   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.712   4.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.775   7.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.150  -3.487   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.099   2.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.784   0.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.793  -3.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.117   0.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.783  -0.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.713  -4.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.505  -2.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.495  -5.459   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.450   0.281   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.079  -2.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.070  -4.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.116  -0.489   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.362   5.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.436  -2.767   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.042   1.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.397   4.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.950   5.704   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.368  -2.544   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.881   1.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.862  -3.350   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.218   0.281   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.537   3.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.229  -1.241   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.605   3.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.625   2.701   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.160  -1.018   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.456   2.171   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.962   2.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.803  -0.658   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.823   4.280   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.238   1.228   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.943  -1.961   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.161   2.587   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       9.446  -0.298   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       6.180   3.920   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       5.586  -1.601   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      10.248   3.697   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0       5.972   5.446   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.089   0.062   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.185   4.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.170   1.451   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.595   0.868   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.615   5.806   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.813   1.811   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.214  -3.317   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.517  -1.378   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0       4.576  -4.070   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.674   3.114   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.551   1.051   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.765   4.490   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.011  -2.184   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.031   2.754   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.952   0.508   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.664   0.645   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7    1    9                                                       
CONECT    8    2   24                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   16                                                       
CONECT   14   12   17                                                       
CONECT   15   11   18                                                       
CONECT   16   13   26                                                       
CONECT   17   14   26                                                       
CONECT   18   15   27                                                       
CONECT   19   23   28                                                       
CONECT   20   26   29                                                       
CONECT   21   27   31                                                       
CONECT   22   30   44                                                       
CONECT   23    3    4   19                                                  
CONECT   24    5    8   32   53                                             
CONECT   25    6   33   45   54                                             
CONECT   26   16   17   20                                                  
CONECT   27   18   21   52   55                                             
CONECT   28   19   34   39   56                                             
CONECT   29   20   35   40   57                                             
CONECT   30   22   36   41   58                                             
CONECT   31   21   39   46                                                  
CONECT   32   24   38   42   59                                             
CONECT   33   25   37   43   60                                             
CONECT   34   28   41   47                                                  
CONECT   35   29   42   48                                                  
CONECT   36   30   43   49                                                  
CONECT   37   33   40   50                                                  
CONECT   38   32   51   52                                                  
CONECT   39   28   31                                                       
CONECT   40   29   37                                                       
CONECT   41   30   34                                                       
CONECT   42   32   35                                                       
CONECT   43   33   36                                                       
CONECT   44   22                                                            
CONECT   45   25                                                            
CONECT   46   31                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50   37                                                            
CONECT   51   38                                                            
CONECT   52   27   38                                                       
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

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3D PDB for #<Metabolite:0x00007fdb709b2f50>
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SMILES for #<Metabolite:0x00007fdb709b2f50>
[H][C@@](C)(O)[C@@]1([H])N=C(O)[C@@]([H])(CO)N=C(O)[C@@]([H])(CC(C)C)N=C(O)C[C@@]([H])(CCCCCCC)OC(=O)[C@@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C1O)C([H])(C)CC
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INCHI for #<Metabolite:0x00007fdb709b2f50>
InChI=1S/C38H61N5O9/c1-7-9-10-11-15-18-27-21-31(46)39-28(19-23(3)4)34(47)41-30(22-44)36(49)43-33(25(6)45)37(50)40-29(20-26-16-13-12-14-17-26)35(48)42-32(24(5)8-2)38(51)52-27/h12-14,16-17,23-25,27-30,32-33,44-45H,7-11,15,18-22H2,1-6H3,(H,39,46)(H,40,50)(H,41,47)(H,42,48)(H,43,49)/t24?,25-,27+,28+,29-,30+,32-,33+/m0/s1
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SynonymsNot Available
Molecular FormulaC38H61N5O9
Average Mass731.932
Monoisotopic Mass731.446928564
IUPAC Name(3S,6S,9R,12R,15R,19R)-6-benzyl-3-(butan-2-yl)-19-heptyl-5,8,11,14,17-pentahydroxy-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one
Traditional Name(3S,6S,9R,12R,15R,19R)-6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(O)[C@@]1([H])N=C(O)[C@@]([H])(CO)N=C(O)[C@@]([H])(CC(C)C)N=C(O)C[C@@]([H])(CCCCCCC)OC(=O)[C@@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C1O)C([H])(C)CC
InChI Identifier
InChI=1S/C38H61N5O9/c1-7-9-10-11-15-18-27-21-31(46)39-28(19-23(3)4)34(47)41-30(22-44)36(49)43-33(25(6)45)37(50)40-29(20-26-16-13-12-14-17-26)35(48)42-32(24(5)8-2)38(51)52-27/h12-14,16-17,23-25,27-30,32-33,44-45H,7-11,15,18-22H2,1-6H3,(H,39,46)(H,40,50)(H,41,47)(H,42,48)(H,43,49)/t24?,25-,27+,28+,29-,30+,32-,33+/m0/s1
InChI KeyJJJUZZODDZXKCZ-YRMLTHTPSA-N