ITCMDBv1
IngredientID 19129

Fb1

C34H59NO15

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Herb: 1Ingredient: 1Reference: 2Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19129
Core Entity Id
24441
Source Entity Count
1
Preferred Name
Fb1
Name En
Pubchem Id
2733487
Smiles Canonical
CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
Molecular Formula
C34H59NO15
Molecular Weight
721.8380
Inchikey
UVBUBMSSQKOIBE-DSLOAKGESA-N
Inchi
InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
Isomeric Smiles
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
Cas Id
Ob Score
Mol Logp
2.5642
Num H Donors
8
Num H Acceptors
12
Num Rotatable Bonds
29
Drug Likeness
0.0410
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Fb1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fb1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fb1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,9R,11S,12S)-12-amino-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,9R,11S,12S)-12-amino-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
116355-83-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
116355-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3ZZM97XZ32
Role
alias
Source
itcmdb_public
Preferred
No
Name
3ZZM97XZ32
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 4433
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4433
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 7077
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 7077
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macrofusine
Role
alias
Source
HERB_v2
Preferred
No
Name
Macrofusine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3ZZM97XZ32
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3ZZM97XZ32
Role
alias
Source
HERB_v2
Preferred
No
Name
fumonisin B(1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
fumonisin b1
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,9R,11S,12S)-12-amino-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)-116355-83-03ZZM97XZ32CCRIS 4433HSDB 7077MacrofusineUNII-3ZZM97XZ32fumonisin B(1)fumonisin b1

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026409
Tcmid
7741
Pub Chem
2733487
Tcmbank
TCMBANKIN048878

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
Mol Wt
721.8380000000003
Smiles
CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
Mol Log P
2.564200000000004
In Ch Ikey
UVBUBMSSQKOIBE-DSLOAKGESA-N
Mol2 Path
/TCM_database/2007_3d_all/07742.mol2
Reference
2268
Num Hdonors
8
Drug Likeness
0.041
Num Hacceptors
12
Isomeric Smiles
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
Canonical Smiles
CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
Herb Alias Names
fumonisin b1116355-83-0fumonisin-B1Macrofusinefumonisin B(1)UNII-3ZZM97XZ323ZZM97XZ32CCRIS 44331,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,9R,11S,12S)-12-amino-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)-HSDB 7077
Molecular Weight
721.8 g/mol
Molecular Formula
C34H59NO15
Molecular Formula
C34H59NO15
Num Rotatable Bonds
29