| Properties | Image |
|---|
| MNX_ID | MNXM744871 |
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| reference | biggM:pvsgluc |
| formula | C29H43NaO13 |
| global charge | 0 |
| mol weight | 622.64 |
| InChIKey | KUNYPVHUKCGNQF-UHFFFAOYSA-M |
| InChI | InChI=1S/C29H44O13.Na/c1-4-13(2)28(39)41-20-12-18(40-29-25(36)23(34)24(35)26(42-29)27(37)38)9-15-6-5-14(3)19(22(15)20)8-7-16(30)10-17(31)11-21(32)33;/h5-6,9,13-14,16-20,22-26,29-31,34-36H,4,7-8,10-12H2,1-3H3,(H,32,33)(H,37,38);/q;+1/p-1 |
| SMILES | CCC(C)C(=O)OC1CC(OC2OC(C(=O)O)C(O)C(O)C2O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O[Na])C21 |
MNX internals
| InChI (mnx) | InChI=1/C29H44O13.Na/c1-4-13(2)28(39)41-20-12-18(40-29-25(36)23(34)24(35)26(42-29)27(37)38)9-15-6-5-14(3)19(22(15)20)8-7-16(30)10-17(31)11-21(32)33;/h5-6,9,13-14,16-20,22-26,29-31,34-36H,4,7-8,10-12H2,1-3H3,(H,32,33)(H,37,38);/q;+1/t13?,14?,16?,17?,18?,19?,20?,22?,23?,24?,25?,26?,29?; |
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| SMILES (mnx) | [CH3:1][CH2:4][CH:13]([CH3:2])[C:28](=[O:39])[O:41][CH:20]1[CH2:12][CH:18]([O:40][CH:29]2[CH:25]([OH:36])[CH:23]([OH:34])[CH:24]([OH:35])[CH:26]([C:27](=[O:37])[OH:38])[O:42]2)[CH:9]=[C:15]2[CH:6]=[CH:5][CH:14]([CH3:3])[CH:19]([CH2:8][CH2:7][CH:16]([CH2:10][CH:17]([CH2:11][C:21](=[O:32])[OH:33])[OH:31])[OH:30])[CH:22]21.[Na+:43] |
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