Structure Database (LMSD)

Common Name
mediomycin A
Systematic Name
(2E,4E,6E,10E,13S,14S,15R,16E,18E,20E,22E,24E,26E,33R,35S,36E,39S,41R,43S,44E,47R,49S,50E,53R,55S)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
Synonyms
LM ID
LMFA01031015
Formula
C62H97NO18S
Exact Mass
Calculate m/z
1175.642641
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
RDEZRSOXSQHNOU-SMVKTZMVSA-N
InChi (Click to copy)
InChI=1S/C62H97NO18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(76)77)61(75)48(4)58(73)36-21-17-13-8-6-5-7-9-14-18-22-37-60(81-82(78,79)80)47(3)59(74)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,64-73,75H,11,15,26,30-31,33,35,37-44,63H2,1-4H3,(H,76,77)(H,78,79,80)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45?,47?,48-,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?,61-/m0/s1
SMILES (Click to copy)
O=S(O)(OC(C(C)C(C[C@H](O)C[C@H](O)/C=C/C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/C[C@@H](O)C[C@H](O)/C=C/C[C@@H](O)C[C@@H](O)CCCN)=O)C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H]([C@@H]([C@H](C(/C=C/CC/C=C/C=C/C=C(\C)/C(=O)O)C)O)C)O)=O

Other Databases

CHEBI ID
66687
PubChem CID
70697904

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1229.29
Topological Polar Surface Area 366.52
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 18
logP 10.72
Molar Refractivity 326.30

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Created at
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Updated at
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