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Discobahamin B

CAT: 0931-T25343-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T25343-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
155547-94-7
Target
Others
Related Pathways
Others
Bioactivity
Discobahamin B is a bioactive peptide isolated from a new species of the Bahamian deep water marine sponge Discodermia. It is a growth of Candida albicans inhibitor.
Smiles
CCC(C)C(O)C(=O)NC(CC(C)C)C(=O)NC1CCCNC(=O)C(Cc2c[nH]c3ccc(O)cc23)NC(=O)C=Cc2coc(n2)C(C)NC(=O)C(=O)C(CC(C)C)NC(=O)C2CCCN2C1=O |w:39.40|
Molecular Formula
C48H67N9O11
Molecular Weight
946.116
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Discobahamin B

Unk-D-Leu-Orn(1)-Pro-Leu-Unk-Trp(5-OH)-(1) has been reported in Discodermia with data available.

CAS Number155547-94-7
PubChem CID23427772
IUPAC Name2-hydroxy-N-[(2R)-1-[[(2S,6S,9S,15S,21S,24E)-21-[(5-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
Molecular FormulaC48H67N9O11
Molecular Weight946.1
XLogP3.8
Topological Polar Surface Area294
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count68
Formal Charge0
Complexity1830
SMILES
CCC(C)C(C(=O)N[C@H](CC(C)C)C(=O)N[C@H]1CCCNC(=O)[C@@H](NC(=O)/C=C/C2=COC(=N2)[C@@H](NC(=O)C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C1=O)CC(C)C)C)CC4=CNC5=C4C=C(C=C5)O)O
InChI
InChI=1S/C48H67N9O11/c1-8-27(6)40(60)45(65)56-36(20-26(4)5)43(63)54-34-11-9-17-49-42(62)37(21-29-23-50-33-15-14-31(58)22-32(29)33)53-39(59)16-13-30-24-68-47(52-30)28(7)51-46(66)41(61)35(19-25(2)3)55-44(64)38-12-10-18-57(38)48(34)67/h13-16,22-28,34-38,40,50,58,60H,8-12,17-21H2,1-7H3,(H,49,62)(H,51,66)(H,53,59)(H,54,63)(H,55,64)(H,56,65)/b16-13+/t27?,28-,34-,35-,36+,37-,38-,40?/m0/s1
InChIKey
NZZNQFNMUQEUQI-NZYAAZTHSA-N
Chemical Structure
2D Structure
2D structure of Discobahamin B
CAS: 155547-94-7
CID: 23427772
Formula: C48H67N9O11
MW: 946.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight946.1
XLogP33.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass945.49600399
Monoisotopic Mass945.49600399
Topological Polar Surface Area294 Ų
Heavy Atom Count68
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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