Pangamic acid
PubChem CID: 45934203
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| Compound Synonyms | Vitamin B15, 20858-86-0, UNII-MPQ53A9F5C, MPQ53A9F5C, PANGAMIC ACID [MI], (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid, PANGAMIC ACID [MART.], PANGAMIC ACID [WHO-DD], DTXSID70883201, 12770-30-8, PANGAMIC ACID (MART.), GLYCINE, N,N-DIMETHYL-, 6-ESTER WITH D-GLUCONIC ACID, D-Gluconic acid, 6-ester with N,N-dimethylglycine, (2R,3S,4R,5R)-6-((Dimethylglycyl)oxy)-2,3,4,5-tetrahydroxyhexanoic acid, Pangamate, Calgam, 6-((2,2-bis(bis(propan-2-yl)amino)acetyl)oxy)-2,3,4,5-tetrahydroxyhexanoate, 6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoate, SCHEMBL3657786, CHEMBL3707449, DTXCID801022754, HY-N7384, VITAMIN B15, PANGAMIC ACID, AKOS040740959, DA-68608, CS-0114384, Q420405 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.0 |
| Molecular Formula | C10H19NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQTHOIGMSJMBLM-BUJSFMDZSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.266 |
| Rotatable Bond Count | 9.0 |
| Logd | -2.229 |
| Compound Name | Pangamic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 281.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.1601818 |
| Inchi | InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1 |
| Smiles | CN(C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients